Al8P8 double nanoring as a high-performance sensor for SF6 decomposed gases: A DFT-D4 study

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Additionally, highly accurate DLPNO-CCSD(T)/cc-pVTZ single-point energy calculations are employed to refine the interaction energies. Interaction energies ranging from − 43.31 to − 63.92 kJ mol − 1 are reported, with H 2 S exhibiting the strongest adsorption. SO 2 adsorption induces the most significant change in the HOMO-LUMO gap, narrowing it to 1.34 eV from 3.18 eV, which suggests a substantial enhancement in electrical conductivity upon interaction. NCI analysis reveals a diverse range of interaction types, including hydrogen bonding and van der Waals interactions, contributing to the adsorption behavior. Rapid recovery times are observed, indicating the reusability of the sensor. The findings demonstrate that the Al 8 P 8 double nanoring shows promise as a sensitive, selective, and reusable sensor, particularly for SO 2 , with potential applications in industrial gas leak detection and environmental safety monitoring. Al8P8 double nanoring SF6 decomposition gases Electrical conductivity Charge decomposition analysis DLPNO-CCSD(T) Figures Figure 1 Figure 2 Figure 3 Figure 4 Introduction Sulfur hexafluoride (SF 6 ) [ 1 ] is an inert gas with non-toxic properties that is extensively employed in gas-insulated switchgear (GIS) [ 2 ], gas-insulated lines (GIL) [ 3 ] and gas circuit breaker (GCB) [ 4 ]. SF 6 also possesses exceptional insulating properties with impressive dielectric [ 5 ], chemical and thermal stability. However, defects present within the equipment due to persistent operation results in high energy discharges which causes SF 6 to decompose into various sulfides (SF 4 , SF 3 , SF 2 and S 2 F 10 ) [ 6 – 8 ]. These sulfides generate corrosive decomposed products (H 2 S, HF, SO 2 , SOF 2 and SO 2 F 2 ) through an irreversible reaction with micro-water, micro-oxygen, and traces of impurities [ 9 , 10 ]. As a consequence, these gases significantly damage the materials inside the equipment, and also create a potential hazard to industrial employees and people living nearby when the gases are released [ 11 ]. It is very difficult for inspection worker to assess the faults found within the equipment. Hence, an on-line detection method is highly sought after to accurately measure the insulation status automatically in real times which can protect the equipment, environment and human beings [ 12 – 14 ]. In the past few decades, there has been an active exploration of various gas sensors, which include carbon-based nanomaterials (CNTs), metal oxide semiconductors, transition metal dichalcogenides (TMDs), graphene-like nanomaterials, and other 2D materials [ 15 ]. Pristine CNTs showed high sensitivities towards various gases except towards O 2 and NO 2 [ 16 ], meanwhile, pristine graphene exhibits weak interaction with SO 2 gas and other sulfides [ 17 ]. Such poor sensitivity was attributed to the weak van der Waals interaction between the adsorbent and gas molecules. Impurity doping on the system has led to enhanced adsorption performance resulting better electrical response. For instances, Co-doped CNT showed better adsorption with SOF 2 and SO 2 F 2 than SO 2 and H 2 S, Pd- and Ni-doped CNT are a good detector towards the SO 2 gas whereas Ag-doped graphene showed enhanced sensing properties towards SO 2 F 2 [ 18 , 19 ]. The sensing performance was further enhanced by decorating the CNTs with hybrid metals and metal clusters. Compared to single metal doped CNTs, stronger chemisorption to SOF 2 ​ was observed in Pt n Pd n co-doped CNTs (n = 1–2) [ 20 ]. Similarly, a PtN 3 ​-doped CNT showed stronger chemisorption to SO 2 ​F 2 ​ [ 21 ] and CNTs doped with Pt 4 ​ or Pd 4 ​ clusters exhibited overall enhanced adsorption properties [ 22 , 23 ]. Metal oxide semiconductors like SnO 2 [ 24 ], ZnO [ 25 – 27 ], TiO 2 [ 28 ] are affordable and effective gas sensors. Research has shown that modifying these materials, either by doping them with metals (like copper) or combining them with other materials (like carbon nanotubes), can improve their sensitivity and selectivity towards specific gases like SO 2 [ 29 ] and H 2 S [ 30 , 31 ]. However, challenges like irreproducibility and weak interactions with certain gases remain. Doping TiO 2 with metals [ 32 , 33 ] or non-metals [ 34 , 35 ] has shown promise in enhancing its adsorption capabilities for different SF 6 decomposition gases, with potential for further improvement through co-doping strategies. Recently, 2D nanomaterials are also considered to be ideal gas sensing devices as consequence of their extremely large surface-to-volume ratios and active surfaces [ 36 – 38 ]. Owing to their chemical inertness [ 39 ], transition metal doping is necessary to enhance their chemical activity and gas sensitivity [ 40 – 42 ]. Si- and Co-doped MoS 2 showed stronger binding interaction with SO 2 F 2 over H 2 S and SOF 2 as revealed through DFT studies [ 43 , 44 ] while Pt-doped MoS 2 demonstrate good sensing performance with SO 2 , SOF 2 and SO 2 F 2 gases [ 10 ]. Zhang et al . successfully proved the sensing properties of metal-doped MoS 2 towards SO 2 gas experimentally [ 45 ]. Pristine, Ni-, Fe- and Co-doped MoS 2 were synthesized and investigated as sensor at room temperature. Findings reveal that Ni-doped MoS 2 possesses the highest sensitivity with good reusability. DFT calculations were performed which strongly supported the experimental studies indicating strong chemisorption on the Ni-doped surface due to the strong hybridization between the Ni 3d and S 2p orbitals. Several other TMDs such as MoTe 2 [ 46 , 47 ], PtSe 2 [ 48 ] and AsSb [ 49 ] have been utilized to study the SF 6 decomposed species. Generally, their results conclude that SO 2 is the most sensitive species to be detected by the 2D nanomaterials compared to other SF 6 decomposed gases. Despite these advancements, the development of novel nanomaterial-based gas sensors with superior sensitivity and selectivity remains an ongoing challenge. In this context, nanorings [ 50 ], a class of nanomaterials with unique structural and electronic properties, have emerged as promising candidates for gas sensing applications. However, their potential for detecting SF 6 decomposition gases has not been fully explored. In this study, we present the first investigation of the Al 8 P 8 double nanoring [ 51 ] as a novel material for the detection of SF 6 decomposed gases (SO 2 , H 2 S, HF, SOF 2 and SO 2 F 2 ). This work encompasses a comprehensive theoretical analysis, including geometric optimization, interaction energy calculations, analyses of HOMO LUMO energy gap, NBO charge transfer, density of states, non-covalent interactions, conductivity, sensitivity, and recovery time, with a focus on the response of the Al 8 P 8 double nanoring to the adsorbed gases. Computational Methodology All calculations were executed using the ORCA 5.0.4 quantum chemistry program package [ 52 , 53 ]. All DFT calculations were accelerated using RIJCOSX [ 54 , 55 ] while DLPNO-CCSD(T) calculations were accelerated using RIJK approximation [ 56 ]. Geometry optimizations were carried out with PBE0 functional [ 57 ] including D4 dispersion correction [ 58 ] and def2-TZVP basis set [ 59 ] in combination with corresponding auxiliary def2/J basis set [ 60 ]. At the PBE0-D4/def2-TZVP optimized geometries, domain based local pair natural orbital coupled cluster theory with single, double, and perturbative triple excitations (DLPNO-CCSD(T)) [ 61 , 62 ] single-point energy calculations were performed using cc-pVTZ basis set [ 63 , 64 ] in combination with corresponding auxiliary cc-pVTZ/JK [ 65 ] and cc-pVTZ/C [ 66 ] basis sets. From the energies of DLPNO-CCSD(T)/cc-pVTZ calculations, interaction energy was calculated as: $${E}_{int}={E}_{complex}-({E}_{S{F}_{6}-decomposed-gase}+{E}_{A{l}_{8}{P}_{8}})$$ Energies of HOMO, LUMO, HOMO-LUMO energy gaps, density of states (DOS) were calculated at PBE0-D4/def2-TZVP level of theory. Recovery time at 298.15 K was computed by using transition state theory for the determination of reusability and response speed of Al 8 P 8 double nanoring. The wavefunction files were analyzed by Multiwfn software [ 67 ]. The isosurfaces were visualized using VMD 1.9.4 [ 68 ] and the RDG scatter maps of NCI were plotted by gnuplot. NBO 7.0 software [ 69 ] was employed to perform NBO charge analysis of analyte@Al 8 P 8 complexes. Results and Discussion Geometry Optimization and Interaction Energies The optimized structures of Al 8 P 8 double nanoring complexes with various SF 6 decomposition gases, namely H 2 S, HF, SO 2 , SO 2 F 2 , and SOF 2 , were achieved at the PBE0-D4/def2-TZVP level of theory (Fig. 1 ). The interaction energy and Gibbs free energy changes of SF 6 decomposition gases with the Al 8 P 8 nanoring provide insights into their adsorption behaviours and stability. Table 1 lists interaction energy (E int ), Gibbs free energy change (ΔG), and interaction distance (D int ) of SO 2 , H 2 S, HF, SOF 2 and SO 2 F 2 adsorbed on the Al 8 P 8 double nanoring. The H 2 S@Al 8 P 8 complex exhibits the strongest interaction energy (− 63.92 kJ mol − 1 ) accompanied by a significant decrease in Gibbs free energy (− 21.96 kJ mol − 1 ), suggesting a highly stable and favourable adsorption process. Despite this, it displays a relatively longer interaction distance (2.48 Å) compared to other gases, indicative of a strong interaction without close contact, likely driven by the geometry and electronic effects of H 2 S interacting with the Al 8 P 8 double nanoring. In the case of HF@Al 8 P 8 , HF shows moderate interaction energy (− 48.64 kJ mol − 1 ) and a change in Gibbs free energy (− 12.94 kJ mol − 1 ). Conversely, SO 2 @Al 8 P 8 demonstrates a strong interaction energy (− 59.53 kJ mol − 1 ) and a significant reduction in Gibbs free energy (− 17.45 kJ mol − 1 ), with a very short interaction distance (1.97 Å). This implies a strong interaction which aligns with sulfur dioxide's known chemical reactivity. For SO 2 F 2 @Al 8 P 8 , it displays the weakest interaction energy (− 43.31 kJ mol − 1 ) and a positive Gibbs free energy change (0.33 kJ mol − 1 ), indicating a less favorable or possibly endothermic adsorption process. This suggests weak interaction, characterized by a larger interaction distance (2.09 Å). Similar to SO 2 , the SOF 2 @Al 8 P 8 complex shows a strong interaction energy (− 61.89 kJ mol − 1 ) and a notably substantial decrease in Gibbs free energy (− 12.60 kJ mol − 1 ). Its shortest interaction distance (1.93 Å) among all gases studied suggests a strong binding affinity. Table 1 Interaction energy (E int in kJ mol − 1 ), Gibbs free energy change (ΔG in kJ mol − 1 ), and interaction distance (D int in Å) of analyte@Al 8 P 8 complexes. Complex E int ΔG D int H 2 S@Al 8 P 8 −63.92 −21.96 2.48 HF@Al 8 P 8 −48.64 −12.94 2.00 SO 2 @Al 8 P 8 −59.53 −17.45 1.97 SO 2 F 2 @Al 8 P 8 −43.31 0.33 2.09 SOF 2 @Al 8 P 8 −61.89 −12.60 1.93 Frontier Molecular Orbital and NBO Charge Analysis The HOMO and LUMO energy levels are critical in understanding the electronic properties of both the pristine and gas-adsorbed forms of Al 8 P 8 double nanoring. Table 2 outlines the calculated HOMO and LUMO energies, the HOMO-LUMO energy gap, and the NBO charge transfer for each complex. Table 2 E HOMO , E LUMO , E H–L gap (in eV) and NBO charge on analytes (Q NBO in |e|) of pristine Al 8 P 8 and H 2 S, HF, SO 2 , SO 2 F 2 , and SOF 2 adsorption on Al 8 P 8 double nanoring. Complex E HOMO E LUMO E H−L gap Q NBO Al 8 P 8 −6.58 −3.40 3.18 - H 2 S@Al 8 P 8 −6.29 −3.01 3.28 0.254 HF@Al 8 P 8 −6.51 −3.21 3.30 0.046 SO 2 @Al 8 P 8 −6.29 −4.95 1.34 0.055 SO 2 F 2 @Al 8 P 8 −6.29 −3.02 3.27 0.117 SOF 2 @Al 8 P 8 −6.47 −3.17 3.30 0.028 The pristine Al 8 ​P 8 ​ demonstrates a HOMO-LUMO gap of 3.18 eV, highlighting its stable electronic properties, which are essential for consistent baseline sensor performance in the absence of any adsorbed gases. When H 2 S is adsorbed, there is a slight increase in the HOMO-LUMO gap to 3.28 eV, along with a moderate NBO charge transfer of 0.254 |e|. This indicates a stronger interaction with H 2 S, possibly due to increased electron donation capabilities of the gas. In contrast, the HF@Al 8 P 8 complex shows a gap of 3.30 eV and a minimal charge transfer of 0.046 |e|. The interaction with SO 2 is particularly notable; SO 2 @Al 8 P 8 displays a dramatic decrease in the HOMO-LUMO gap to 1.34 eV, with a minimal charge transfer of 0.055 |e|. This substantial reduction in the gap suggests enhanced electrical conductivity and a high responsiveness to SO 2 . The interaction with SO 2 F 2 ​ results in a HOMO-LUMO gap of 3.27 eV and an NBO charge of 0.117, reflecting moderate charge transfer. Lastly, for SOF 2 ​, the HOMO-LUMO gap remains high at 3.30 eV, with a very low NBO charge of 0.028, indicating minimal effect on the electronic structure. These findings highlight the varying degrees of electronic structure alterations and charge transfer between the Al 8 P 8 and the analytes, which in turn affect the sensor response. The HOMO-LUMO isosurfaces illustrated in Fig. 2 provide a visual representation of the electron density distribution in the frontier molecular orbitals. The pristine Al 8 P 8 double nanoring exhibits a uniform distribution of electron density around the ring, specifically around the phosphorus atoms, indicating a stable and less reactive electronic configuration suitable for a baseline sensor state. The LUMO, while has uniform density around atoms, also has notable central localization of electron density. Upon adsorption of H 2 S, the HOMO of Al 8 P 8 exhibits minor shifts in electron density, maintaining general stability which indicates that the interaction with H 2 S does not significantly perturb the ring's electronic state. However, the LUMO shows a subtle decrease in electron density near the H 2 S molecule. This suggests a primary interaction mechanism at the LUMO level, where H 2 S may be acting as an electron donor. For HF@Al 8 P 8 , there is a significant redistribution of electron density around the interaction site of the HF molecule within the HOMO. The LUMO also demonstrates changes in the electron density and a slight localization around fluorine. The SO 2 interaction with Al 8 P 8 results in notable changes in both HOMO and LUMO. The HOMO experiences a redistribution with increased electron density near the SO 2 molecule, indicating a strong interaction that may lead to enhanced conductivity. This is supported by the reduced HOMO-LUMO gap, suggesting improved electrical properties. The LUMO also reveals new areas of electron density around the SO 2 , indicating the formation of new electronic states conducive to an enhanced sensor response. In SO 2 F 2 @Al 8 P 8 , the electron density within the HOMO is significantly altered, The LUMO, similar to the case with SO 2 , shows noticeable changes which could underpin the sensing capabilities towards SO 2 F 2 . The SOF 2 @Al 8 P 8 shows subtle redistribution of electron density in both HOMO and LUMO. Non-covalent Interactions (NCI) Analysis The interaction analysis for the Al 8 P 8 nanoring with SF 6 decomposition gases utilizing NCI isosurface visualizations and RDG scatter maps reveals insightful details about non-covalent interactions, as depicted in Fig. 3 which shows NCI 3D isosurfaces and 2D RDG scatter maps of H 2 S, HF, SO 2 , SO 2 F 2 , and SOF 2 adsorption on Al 8 P 8 double nanoring. For H 2 S@Al 8 P 8 , the isosurface displays moderate non-covalent interaction (NCI) density around the H 2 S molecule, indicating effective interactions. Correspondingly, the RDG scatter map shows a significant cluster in the low RDG and slightly negative sign(λ₂)ρ region, characteristic of attractive interactions, which corroborates the observed strong binding energy. In the case of HF@Al 8 P 8 , dense isosurface patches around HF suggest robust non-covalent bonding, likely hydrogen bond given HF's high electronegativity. The RDG scatter map further supports this with a dense accumulation in the negative sign(λ₂)ρ area, confirming strong attractive forces and aligning with the short interaction distance. For SO 2 @Al 8 P 8 , the interaction isosurface is extensively spread around SO 2 , indicating significant non-covalent interactions. The RDG scatter map features a wide spread across both negative and positive sign(λ₂)ρ values, suggesting a mix of attractive and potentially weak repulsive interactions, reflective of a complex interaction dynamic. SO 2 F 2 @Al 8 P 8 shows less dense NCI patches compared to SO 2 , indicative of weaker non-covalent interactions. The RDG scatter map reveals points closer to zero in the sign(λ₂)ρ axis, indicating weaker attractive forces, supporting the observed less favourable Gibbs free energy change. SOF 2 @Al 8 P 8 exhibits intense non-covalent interaction regions on the isosurface, indicating strong adsorption characteristics, potentially through polar interactions. The RDG scatter map shows a significant number of points in the negative sign(λ₂)ρ region, highlighting strong attractive non-covalent forces, suggesting effective sensor responses to SOF 2 . Density of States (DOS) Analysis The DOS of pure and SF 6 decomposition gases adsorbed Al 8 P 8 double nanoring were examined to investigate electronic structures and interactions. The partial density of states (PDOS) plots of pure Al 8 P 8 and H 2 S, HF, SO 2 , SO 2 F 2 , and SOF 2 adsorbed Al 8 P 8 double nanoring are plotted in Fig. 4 . The PDOS of all complexes shows that new states are introduced in the lower energy range. While in the case of SO 2 @Al 8 P 8 , the adsorption of SO 2 significantly alters the PDOS, introducing broad and intense peaks across the energy spectrum. This extensive modification of states, particularly near the Fermi level, suggests a strong interaction that likely enhances the electronic conductivity, correlating with the reduced HOMO-LUMO gap observed in previous analyses. Charge Decomposition Analysis The Charge Decomposition Analysis (CDA) provides further insights into the nature of the interaction between the Al 8 P 8 double nanoring and the SF 6 decomposition gases. The CDA quantifies the electron donation and back-donation processes involved in the interaction, as well as the repulsive polarization. Table 3 shows the results of the CDA. The donation (d) values, which represent the number of electrons transferred from Al 8 P 8 to the gas molecules, show that SOF 2 @Al 8 P 8 has the highest electron donation (0.085 e) while SO 2 F 2 @Al 8 P 8 exhibits the lowest donation (0.001 e). The back donation (b) values indicate the number of electrons transferred back from the adsorbed gas molecules to the Al 8 P 8 double nanoring. SOF 2 @Al 8 P 8 again exhibits the highest back donation (0.303 e) and H 2 S@Al 8 P 8 shows the lowest back donation (0.197 e). The net electron transfer (d-b) values, all negative, indicate a net electron gain by the double nanoring, with SO 2 @Al 8 P 8 having the most substantial gain (− 0.233 e) and HF@Al 8 P 8 the least (− 0.135 e). The repulsive polarization (r) values reveal that SOF 2 @Al 8 P 8 has the highest repulsion (− 0.313 e), while H 2 S@Al 8 P 8 has the least (− 0.272 e). These findings highlight the varying degrees of interaction strength and electron transfer between the double nanoring and the gases, suggesting that SO 2 shows stronger adsorption and the double nanoring has higher detection potential for SO 2 . Table 3 Charge decomposition analysis (CDA) for Al 8 P 8 complexes with SF 6 decomposition gases Complex Donation (d) Back donation (b) d-b Repulsion (r) H 2 S@Al 8 P 8 0.011 0.197 −0.185 −0.272 HF@Al 8 P 8 0.061 0.195 −0.135 −0.205 SO 2 @Al 8 P 8 0.007 0.240 −0.233 −0.185 SO 2 F 2 @Al 8 P 8 0.001 0.177 −0.176 −0.178 SOF 2 @Al 8 P 8 0.085 0.303 −0.218 −0.312 Conductivity and Sensitivity Analysis The electrical conductivity, sensitivity, and percent sensitivity of the Al 8 P 8 and its complexes with SF 6 decomposition gases are critical parameters which determine the efficacy of the double nanoring as a gas sensor. Table 4 presents the conductivity (σ), sensitivity (S), and percent sensitivity (%S) for pristine Al 8 P 8 and its complexes with H 2 S, HF, SO 2 , SO 2 F 2 , and SOF 2 . Pristine Al 8 P 8 exhibits relatively low conductivity, indicative of its stable electronic structure. Upon the adsorption of H 2 S, HF, SO 2 F 2 , and SOF 2 , Al 8 P 8 demonstrates a significant decrease in conductivity, yet it exhibits measurable sensitivity in case of H 2 S and SO 2 F 2 . Remarkably, the adsorption of SO 2 on Al 8 P 8 leads to a substantial increase in conductivity. This suggests that SO 2 interaction either introduces new conductive pathways or significantly modifies the electronic structure. This high increase in conductivity correlates with the highest sensitivity and percent sensitivity observed, indicating a strong interaction that significantly alters the Al 8 P 8 double nanoring's properties. Table 4 Electrical conductivity, sensitivity, and percent sensitivity. The conductivity is estimated at room temperature. Complex Conductivity (σ) Sensitivity (S) %S Al 8 P 8 1.313×10 − 27 - - H 2 S@Al 8 P 8 1.685×10 − 28 0.0690 6.90 HF@Al 8 P 8 1.220×10 − 28 0.0266 2.66 SO 2 @Al 8 P 8 4.830×10 − 12 0.1260 12.60 SO 2 F 2 @Al 8 P 8 2.420×10 − 28 0.0687 6.87 SOF 2 @Al 8 P 8 1.167×10 − 28 0.0347 3.47 Recovery Response Time Recovery time is a crucial performance metric for sensors, indicating how quickly a sensor can return to its baseline state after detecting a target gas. This attribute is particularly important for real-time monitoring applications, where rapid detection and recovery cycles are essential. The recovery time was computed using transition state theory which can be expressed as $$\tau = {{\upsilon }}^{-1}\text{exp}\left(\frac{{-E}_{ads}}{KT}\right)$$ Here K represents the Boltzmann’s constant (8.62 × 10 − 5 eV K − 1 ), T is temperature (298.15 K), and \(v\) represents the attempt frequency (10 12 s − 1 ). Table 5 provides computed recovery times correlated with the adsorption energies. In the case of H 2 S@Al 8 P 8 , a moderate adsorption energy results in a recovery time of 1.580×10 − 1 seconds. For HF@Al 8 P 8 , a lower adsorption energy corresponds to an extremely rapid recovery time of 3.322×10 − 4 seconds, indicating that HF interactions with the sensor are weak and easily reversible. SO 2 @Al 8 P 8 exhibits a somewhat higher adsorption energy with a recovery time of 2.691×10 − 2 seconds. The stronger interaction compared to HF, but quicker recovery compared to H 2 S suggests an interaction that efficiently balances sensitivity with quick recovery, ideal for applications requiring both high sensitivity and rapid response. For SO 2 F 2 @Al 8 P 8 , the lowest adsorption energy among the gases tested corresponds to an almost instantaneous recovery time of 3.868×10 − 5 seconds. This indicates very weak SO 2 F 2 interaction with the Al 8 P 8 double nanoring. SOF 2 @Al 8 P 8 displays a moderate recovery time of approximately 6.951×10 − 2 seconds. This indicates a stronger interaction compared to other gases. The above recovery time results at 298.15 K shows very rapid recovery responses, which indicates that Al 8 P 8 can serve as a reusable sensing material for SF 6 decomposition gases. Table 5 Recovery time of Al 8 P 8 at 298.15 K. Complex Adsorption energies E ad (eV) Recovery time of sensor (s) H 2 S@Al 8 P 8 −0.663 1.580×10 − 1 HF@Al 8 P 8 −0.504 3.322×10 − 4 SO 2 @Al 8 P 8 −0.617 2.691×10 − 2 SO 2 F 2 @Al 8 P 8 −0.449 3.868×10 − 5 SOF 2 @Al 8 P 8 −0.641 6.951×10 − 2 Conclusions In this study, the potential of the Al 8 ​P 8 ​ double nanoring as a sensor for SF 6 decomposition gases (H 2 S, HF, SO 2 , SO 2 F 2 , and SOF 2 ​) was systematically investigated using DFT-D4 and DLPNO-CCSD(T) calculations. The Al 8 ​P 8​ double nanoring demonstrates significant interaction energies with all the studied gases, with values ranging from − 43.31 to − 63.92 kJ mol − 1 . NCI analysis revealed that the adsorption of SF 6 decomposition gases is governed by a combination of hydrogen bonding and van der Waals interactions. This diversity in interaction types contributes to the effective adsorption and sensing capabilities of the Al 8 ​P 8 ​ double nanoring. The adsorption of SO 2 ​ resulted in the most substantial reduction in the HOMO-LUMO gap, decreasing it to 1.34 eV from 3.18 eV for the pristine Al 8 ​P 8​ double nanoring. The substantial reduction in HOMO-LUMO gap, underscore Al 8 ​P 8​ potential as a highly sensitive and selective sensor for SO 2 . Additionally, the short recovery times for gas desorption suggest that the sensor can be reused effectively. These findings highlight the Al 8 ​P 8​ double nanoring's potential as a highly sensitive and selective sensor for SF 6 ​ decomposition gases, with promising applications in industrial gas leak detection and environmental safety monitoring. Declarations Conflict Of Interest Statement The authors have no conflicts of interest to declare that are relevant to the content of this article. Ethical approval Not Applicable Author Contribution F. Ullah: conceptualization, investigation, supervision, writing-original draft, project administration; N. H. B. Z. Arfan: data curation, investigation, software; K. Ayub: formal analysis, writing-review & editing; T. Mahmood: data curation, visualization; N.S. Sheikh: writing-review & editing, resources, funding acquisition. Acknowledgement The Universiti Brunei Darussalam is acknowledged for the EVPVA fund (UBD/OAVCR/EVPVA/LA/Jan24-27). Data Availability The data that supports the findings of this study are available within the paper. References Dervos, C.T., Vassiliou, P.: J. 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Also discoverable on Platform About Our Team In Review Editorial Policies Advisory Board Help Center Resources Author Services Accessibility API Access RSS feed Manage Cookie Preferences © Research Square 2026 | ISSN 2693-5015 (online) Privacy Policy Terms of Service Do Not Sell My Personal Information {"props":{"pageProps":{"initialData":{"identity":"rs-4655932","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":329490977,"identity":"92a7041f-7c46-48de-aab7-043adde5a897","order_by":0,"name":"Faizan Ullah","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAAA7ElEQVRIiWNgGAWjYBAC9gbGBiBlw8/ADOZbyDBIENDCcwCsJU2yAaJFgocILWDqsGQDA9Fa2A83f/i547wEfzv7w8+FbRI8/LMbGD98zMGjhSexwbD3zG0JicMMydIzgVok7hxglpy5DbcWe4bEhgTettt1DIcZDkjzArUw3EhgY+bFo4WH/2HDwb9t5yTkDzM2/wZpkSeoRSKxsZm37YCEwWFmNrAtBoS1PGxmlm1LljA8zMZmzXNOgsfwRmIzXr/w8Kc//vi2zU5C7vzxx7d5ymzk5G4kH/zwEY8WbAAcuaNgFIyCUTAKKAEAhaFKOjtA6RYAAAAASUVORK5CYII=","orcid":"","institution":"COMSATS University Islamabad","correspondingAuthor":true,"prefix":"","firstName":"Faizan","middleName":"","lastName":"Ullah","suffix":""},{"id":329490978,"identity":"4cbf80e2-4132-4b09-b43b-ca26cb43206d","order_by":1,"name":"Nur Hazimah Binti Zainal Arfan","email":"","orcid":"","institution":"Universiti Brunei Darussalam","correspondingAuthor":false,"prefix":"","firstName":"Nur","middleName":"Hazimah Binti Zainal","lastName":"Arfan","suffix":""},{"id":329490979,"identity":"e6650e32-2e01-448a-8635-448a2558bc9c","order_by":2,"name":"Khurshid Ayub","email":"","orcid":"","institution":"COMSATS University Islamabad","correspondingAuthor":false,"prefix":"","firstName":"Khurshid","middleName":"","lastName":"Ayub","suffix":""},{"id":329490980,"identity":"ceb1fced-0006-4927-9950-7aff887854a9","order_by":3,"name":"Tariq Mahmood","email":"","orcid":"","institution":"COMSATS University Islamabad","correspondingAuthor":false,"prefix":"","firstName":"Tariq","middleName":"","lastName":"Mahmood","suffix":""},{"id":329490981,"identity":"dee88268-f82d-4e5c-9055-fc9f75331217","order_by":4,"name":"Nadeem S. Sheikh","email":"","orcid":"","institution":"Universiti Brunei Darussalam","correspondingAuthor":false,"prefix":"","firstName":"Nadeem","middleName":"S.","lastName":"Sheikh","suffix":""}],"badges":[],"createdAt":"2024-06-28 16:15:57","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-4655932/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-4655932/v1","draftVersion":[],"editorialEvents":[{"content":"https://doi.org/10.1007/s10450-025-00636-1","type":"published","date":"2025-05-21T15:58:12+00:00"}],"editorialNote":"","failedWorkflow":false,"files":[{"id":60905983,"identity":"03f4ce1a-0ba5-4663-9af8-de48668c5616","added_by":"auto","created_at":"2024-07-23 11:51:30","extension":"png","order_by":1,"title":"Figure 1","display":"","copyAsset":false,"role":"figure","size":560231,"visible":true,"origin":"","legend":"\u003cp\u003eOptimized geometries of analyte@Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e complexes at PBE0-D4/def-2TZVP level of theory.\u003c/p\u003e","description":"","filename":"floatimage1.png","url":"https://assets-eu.researchsquare.com/files/rs-4655932/v1/782a59daabda3e1ef8afe7b7.png"},{"id":60905984,"identity":"eec8ee54-111a-4ca5-82e6-ed6f9e5df27a","added_by":"auto","created_at":"2024-07-23 11:51:30","extension":"png","order_by":2,"title":"Figure 2","display":"","copyAsset":false,"role":"figure","size":1110833,"visible":true,"origin":"","legend":"\u003cp\u003eHOMO–LUMO isosurfaces of pure Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e and H\u003csub\u003e2\u003c/sub\u003eS, HF, SO\u003csub\u003e2\u003c/sub\u003e, SO\u003csub\u003e2\u003c/sub\u003eF\u003csub\u003e2\u003c/sub\u003e, and SOF\u003csub\u003e2\u003c/sub\u003e adsorption on Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e double nanoring.\u003c/p\u003e","description":"","filename":"floatimage2.png","url":"https://assets-eu.researchsquare.com/files/rs-4655932/v1/67cbf2f5e6510e9680e2724e.png"},{"id":60905985,"identity":"e0fd8a44-7e38-4933-8fc0-030b56023317","added_by":"auto","created_at":"2024-07-23 11:51:30","extension":"png","order_by":3,"title":"Figure 3","display":"","copyAsset":false,"role":"figure","size":1069839,"visible":true,"origin":"","legend":"\u003cp\u003eNCI 3D isosurfaces and 2D RDG scatter maps of H\u003csub\u003e2\u003c/sub\u003eS, HF, SO\u003csub\u003e2\u003c/sub\u003e, SO\u003csub\u003e2\u003c/sub\u003eF\u003csub\u003e2\u003c/sub\u003e, and SOF\u003csub\u003e2\u003c/sub\u003e adsorption on Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e double nanoring.\u003c/p\u003e","description":"","filename":"floatimage3.png","url":"https://assets-eu.researchsquare.com/files/rs-4655932/v1/0f53b69ec3cc9f6d5fe75154.png"},{"id":60906534,"identity":"7f06ef16-84bd-472c-85a5-185aa6b0cda6","added_by":"auto","created_at":"2024-07-23 11:59:30","extension":"png","order_by":4,"title":"Figure 4","display":"","copyAsset":false,"role":"figure","size":169912,"visible":true,"origin":"","legend":"\u003cp\u003ePDOS of pure Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e and H\u003csub\u003e2\u003c/sub\u003eS, HF, SO\u003csub\u003e2\u003c/sub\u003e, SO\u003csub\u003e2\u003c/sub\u003eF\u003csub\u003e2\u003c/sub\u003e, and SOF\u003csub\u003e2\u003c/sub\u003e adsorption on Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e double nanoring.\u003c/p\u003e","description":"","filename":"floatimage4.png","url":"https://assets-eu.researchsquare.com/files/rs-4655932/v1/446dd132f9c2313d3d2a2093.png"},{"id":83460240,"identity":"fff29173-b7c6-4959-927e-234c238de72b","added_by":"auto","created_at":"2025-05-26 16:12:17","extension":"pdf","order_by":0,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":3927029,"visible":true,"origin":"","legend":"","description":"","filename":"manuscript.pdf","url":"https://assets-eu.researchsquare.com/files/rs-4655932/v1/b43700e9-c9a7-4c14-a9ea-cefa45c9ad22.pdf"}],"financialInterests":"No competing interests reported.","formattedTitle":"Al8P8 double nanoring as a high-performance sensor for SF6 decomposed gases: A DFT-D4 study","fulltext":[{"header":"Introduction","content":"\u003cp\u003eSulfur hexafluoride (SF\u003csub\u003e6\u003c/sub\u003e) [\u003cspan citationid=\"CR1\" class=\"CitationRef\"\u003e1\u003c/span\u003e] is an inert gas with non-toxic properties that is extensively employed in gas-insulated switchgear (GIS) [\u003cspan citationid=\"CR2\" class=\"CitationRef\"\u003e2\u003c/span\u003e], gas-insulated lines (GIL) [\u003cspan citationid=\"CR3\" class=\"CitationRef\"\u003e3\u003c/span\u003e] and gas circuit breaker (GCB) [\u003cspan citationid=\"CR4\" class=\"CitationRef\"\u003e4\u003c/span\u003e]. SF\u003csub\u003e6\u003c/sub\u003e also possesses exceptional insulating properties with impressive dielectric [\u003cspan citationid=\"CR5\" class=\"CitationRef\"\u003e5\u003c/span\u003e], chemical and thermal stability. However, defects present within the equipment due to persistent operation results in high energy discharges which causes SF\u003csub\u003e6\u003c/sub\u003e to decompose into various sulfides (SF\u003csub\u003e4\u003c/sub\u003e, SF\u003csub\u003e3\u003c/sub\u003e, SF\u003csub\u003e2\u003c/sub\u003e and S\u003csub\u003e2\u003c/sub\u003eF\u003csub\u003e10\u003c/sub\u003e) [\u003cspan additionalcitationids=\"CR7\" citationid=\"CR6\" class=\"CitationRef\"\u003e6\u003c/span\u003e\u0026ndash;\u003cspan citationid=\"CR8\" class=\"CitationRef\"\u003e8\u003c/span\u003e]. These sulfides generate corrosive decomposed products (H\u003csub\u003e2\u003c/sub\u003eS, HF, SO\u003csub\u003e2\u003c/sub\u003e, SOF\u003csub\u003e2\u003c/sub\u003e and SO\u003csub\u003e2\u003c/sub\u003eF\u003csub\u003e2\u003c/sub\u003e) through an irreversible reaction with micro-water, micro-oxygen, and traces of impurities [\u003cspan citationid=\"CR9\" class=\"CitationRef\"\u003e9\u003c/span\u003e, \u003cspan citationid=\"CR10\" class=\"CitationRef\"\u003e10\u003c/span\u003e]. As a consequence, these gases significantly damage the materials inside the equipment, and also create a potential hazard to industrial employees and people living nearby when the gases are released [\u003cspan citationid=\"CR11\" class=\"CitationRef\"\u003e11\u003c/span\u003e]. It is very difficult for inspection worker to assess the faults found within the equipment. Hence, an on-line detection method is highly sought after to accurately measure the insulation status automatically in real times which can protect the equipment, environment and human beings [\u003cspan additionalcitationids=\"CR13\" citationid=\"CR12\" class=\"CitationRef\"\u003e12\u003c/span\u003e\u0026ndash;\u003cspan citationid=\"CR14\" class=\"CitationRef\"\u003e14\u003c/span\u003e].\u003c/p\u003e \u003cp\u003eIn the past few decades, there has been an active exploration of various gas sensors, which include carbon-based nanomaterials (CNTs), metal oxide semiconductors, transition metal dichalcogenides (TMDs), graphene-like nanomaterials, and other 2D materials [\u003cspan citationid=\"CR15\" class=\"CitationRef\"\u003e15\u003c/span\u003e]. Pristine CNTs showed high sensitivities towards various gases except towards O\u003csub\u003e2\u003c/sub\u003e and NO\u003csub\u003e2\u003c/sub\u003e [\u003cspan citationid=\"CR16\" class=\"CitationRef\"\u003e16\u003c/span\u003e], meanwhile, pristine graphene exhibits weak interaction with SO\u003csub\u003e2\u003c/sub\u003e gas and other sulfides [\u003cspan citationid=\"CR17\" class=\"CitationRef\"\u003e17\u003c/span\u003e]. Such poor sensitivity was attributed to the weak van der Waals interaction between the adsorbent and gas molecules. Impurity doping on the system has led to enhanced adsorption performance resulting better electrical response. For instances, Co-doped CNT showed better adsorption with SOF\u003csub\u003e2\u003c/sub\u003e and SO\u003csub\u003e2\u003c/sub\u003eF\u003csub\u003e2\u003c/sub\u003e than SO\u003csub\u003e2\u003c/sub\u003e and H\u003csub\u003e2\u003c/sub\u003eS, Pd- and Ni-doped CNT are a good detector towards the SO\u003csub\u003e2\u003c/sub\u003e gas whereas Ag-doped graphene showed enhanced sensing properties towards SO\u003csub\u003e2\u003c/sub\u003eF\u003csub\u003e2\u003c/sub\u003e [\u003cspan citationid=\"CR18\" class=\"CitationRef\"\u003e18\u003c/span\u003e, \u003cspan citationid=\"CR19\" class=\"CitationRef\"\u003e19\u003c/span\u003e]. The sensing performance was further enhanced by decorating the CNTs with hybrid metals and metal clusters. Compared to single metal doped CNTs, stronger chemisorption to SOF\u003csub\u003e2\u003c/sub\u003e​ was observed in Pt\u003csub\u003en\u003c/sub\u003ePd\u003csub\u003en\u003c/sub\u003e co-doped CNTs (n\u0026thinsp;=\u0026thinsp;1\u0026ndash;2) [\u003cspan citationid=\"CR20\" class=\"CitationRef\"\u003e20\u003c/span\u003e]. Similarly, a PtN\u003csub\u003e3\u003c/sub\u003e​-doped CNT showed stronger chemisorption to SO\u003csub\u003e2\u003c/sub\u003e​F\u003csub\u003e2\u003c/sub\u003e​ [\u003cspan citationid=\"CR21\" class=\"CitationRef\"\u003e21\u003c/span\u003e] and CNTs doped with Pt\u003csub\u003e4\u003c/sub\u003e​ or Pd\u003csub\u003e4\u003c/sub\u003e​ clusters exhibited overall enhanced adsorption properties [\u003cspan citationid=\"CR22\" class=\"CitationRef\"\u003e22\u003c/span\u003e, \u003cspan citationid=\"CR23\" class=\"CitationRef\"\u003e23\u003c/span\u003e].\u003c/p\u003e \u003cp\u003eMetal oxide semiconductors like SnO\u003csub\u003e2\u003c/sub\u003e [\u003cspan citationid=\"CR24\" class=\"CitationRef\"\u003e24\u003c/span\u003e], ZnO [\u003cspan additionalcitationids=\"CR26\" citationid=\"CR25\" class=\"CitationRef\"\u003e25\u003c/span\u003e\u0026ndash;\u003cspan citationid=\"CR27\" class=\"CitationRef\"\u003e27\u003c/span\u003e], TiO\u003csub\u003e2\u003c/sub\u003e [\u003cspan citationid=\"CR28\" class=\"CitationRef\"\u003e28\u003c/span\u003e] are affordable and effective gas sensors. Research has shown that modifying these materials, either by doping them with metals (like copper) or combining them with other materials (like carbon nanotubes), can improve their sensitivity and selectivity towards specific gases like SO\u003csub\u003e2\u003c/sub\u003e [\u003cspan citationid=\"CR29\" class=\"CitationRef\"\u003e29\u003c/span\u003e] and H\u003csub\u003e2\u003c/sub\u003eS [\u003cspan citationid=\"CR30\" class=\"CitationRef\"\u003e30\u003c/span\u003e, \u003cspan citationid=\"CR31\" class=\"CitationRef\"\u003e31\u003c/span\u003e]. However, challenges like irreproducibility and weak interactions with certain gases remain. Doping TiO\u003csub\u003e2\u003c/sub\u003e with metals [\u003cspan citationid=\"CR32\" class=\"CitationRef\"\u003e32\u003c/span\u003e, \u003cspan citationid=\"CR33\" class=\"CitationRef\"\u003e33\u003c/span\u003e] or non-metals [\u003cspan citationid=\"CR34\" class=\"CitationRef\"\u003e34\u003c/span\u003e, \u003cspan citationid=\"CR35\" class=\"CitationRef\"\u003e35\u003c/span\u003e] has shown promise in enhancing its adsorption capabilities for different SF\u003csub\u003e6\u003c/sub\u003e decomposition gases, with potential for further improvement through co-doping strategies.\u003c/p\u003e \u003cp\u003eRecently, 2D nanomaterials are also considered to be ideal gas sensing devices as consequence of their extremely large surface-to-volume ratios and active surfaces [\u003cspan additionalcitationids=\"CR37\" citationid=\"CR36\" class=\"CitationRef\"\u003e36\u003c/span\u003e\u0026ndash;\u003cspan citationid=\"CR38\" class=\"CitationRef\"\u003e38\u003c/span\u003e]. Owing to their chemical inertness [\u003cspan citationid=\"CR39\" class=\"CitationRef\"\u003e39\u003c/span\u003e], transition metal doping is necessary to enhance their chemical activity and gas sensitivity [\u003cspan additionalcitationids=\"CR41\" citationid=\"CR40\" class=\"CitationRef\"\u003e40\u003c/span\u003e\u0026ndash;\u003cspan citationid=\"CR42\" class=\"CitationRef\"\u003e42\u003c/span\u003e]. Si- and Co-doped MoS\u003csub\u003e2\u003c/sub\u003e showed stronger binding interaction with SO\u003csub\u003e2\u003c/sub\u003eF\u003csub\u003e2\u003c/sub\u003e over H\u003csub\u003e2\u003c/sub\u003eS and SOF\u003csub\u003e2\u003c/sub\u003e as revealed through DFT studies [\u003cspan citationid=\"CR43\" class=\"CitationRef\"\u003e43\u003c/span\u003e, \u003cspan citationid=\"CR44\" class=\"CitationRef\"\u003e44\u003c/span\u003e] while Pt-doped MoS\u003csub\u003e2\u003c/sub\u003e demonstrate good sensing performance with SO\u003csub\u003e2\u003c/sub\u003e, SOF\u003csub\u003e2\u003c/sub\u003e and SO\u003csub\u003e2\u003c/sub\u003eF\u003csub\u003e2\u003c/sub\u003e gases [\u003cspan citationid=\"CR10\" class=\"CitationRef\"\u003e10\u003c/span\u003e]. Zhang \u003cem\u003eet al\u003c/em\u003e. successfully proved the sensing properties of metal-doped MoS\u003csub\u003e2\u003c/sub\u003e towards SO\u003csub\u003e2\u003c/sub\u003e gas experimentally [\u003cspan citationid=\"CR45\" class=\"CitationRef\"\u003e45\u003c/span\u003e]. Pristine, Ni-, Fe- and Co-doped MoS\u003csub\u003e2\u003c/sub\u003e were synthesized and investigated as sensor at room temperature. Findings reveal that Ni-doped MoS\u003csub\u003e2\u003c/sub\u003e possesses the highest sensitivity with good reusability. DFT calculations were performed which strongly supported the experimental studies indicating strong chemisorption on the Ni-doped surface due to the strong hybridization between the Ni 3d and S 2p orbitals. Several other TMDs such as MoTe\u003csub\u003e2\u003c/sub\u003e [\u003cspan citationid=\"CR46\" class=\"CitationRef\"\u003e46\u003c/span\u003e, \u003cspan citationid=\"CR47\" class=\"CitationRef\"\u003e47\u003c/span\u003e], PtSe\u003csub\u003e2\u003c/sub\u003e [\u003cspan citationid=\"CR48\" class=\"CitationRef\"\u003e48\u003c/span\u003e] and AsSb [\u003cspan citationid=\"CR49\" class=\"CitationRef\"\u003e49\u003c/span\u003e] have been utilized to study the SF\u003csub\u003e6\u003c/sub\u003e decomposed species. Generally, their results conclude that SO\u003csub\u003e2\u003c/sub\u003e is the most sensitive species to be detected by the 2D nanomaterials compared to other SF\u003csub\u003e6\u003c/sub\u003e decomposed gases.\u003c/p\u003e \u003cp\u003eDespite these advancements, the development of novel nanomaterial-based gas sensors with superior sensitivity and selectivity remains an ongoing challenge. In this context, nanorings [\u003cspan citationid=\"CR50\" class=\"CitationRef\"\u003e50\u003c/span\u003e], a class of nanomaterials with unique structural and electronic properties, have emerged as promising candidates for gas sensing applications. However, their potential for detecting SF\u003csub\u003e6\u003c/sub\u003e decomposition gases has not been fully explored. In this study, we present the first investigation of the Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e double nanoring [\u003cspan citationid=\"CR51\" class=\"CitationRef\"\u003e51\u003c/span\u003e] as a novel material for the detection of SF\u003csub\u003e6\u003c/sub\u003e decomposed gases (SO\u003csub\u003e2\u003c/sub\u003e, H\u003csub\u003e2\u003c/sub\u003eS, HF, SOF\u003csub\u003e2\u003c/sub\u003e and SO\u003csub\u003e2\u003c/sub\u003eF\u003csub\u003e2\u003c/sub\u003e). This work encompasses a comprehensive theoretical analysis, including geometric optimization, interaction energy calculations, analyses of HOMO LUMO energy gap, NBO charge transfer, density of states, non-covalent interactions, conductivity, sensitivity, and recovery time, with a focus on the response of the Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e double nanoring to the adsorbed gases.\u003c/p\u003e"},{"header":"Computational Methodology","content":"\u003cp\u003eAll calculations were executed using the ORCA 5.0.4 quantum chemistry program package [\u003cspan citationid=\"CR52\" class=\"CitationRef\"\u003e52\u003c/span\u003e, \u003cspan citationid=\"CR53\" class=\"CitationRef\"\u003e53\u003c/span\u003e]. All DFT calculations were accelerated using RIJCOSX [\u003cspan citationid=\"CR54\" class=\"CitationRef\"\u003e54\u003c/span\u003e, \u003cspan citationid=\"CR55\" class=\"CitationRef\"\u003e55\u003c/span\u003e] while DLPNO-CCSD(T) calculations were accelerated using RIJK approximation [\u003cspan citationid=\"CR56\" class=\"CitationRef\"\u003e56\u003c/span\u003e]. Geometry optimizations were carried out with PBE0 functional [\u003cspan citationid=\"CR57\" class=\"CitationRef\"\u003e57\u003c/span\u003e] including D4 dispersion correction [\u003cspan citationid=\"CR58\" class=\"CitationRef\"\u003e58\u003c/span\u003e] and def2-TZVP basis set [\u003cspan citationid=\"CR59\" class=\"CitationRef\"\u003e59\u003c/span\u003e] in combination with corresponding auxiliary def2/J basis set [\u003cspan citationid=\"CR60\" class=\"CitationRef\"\u003e60\u003c/span\u003e]. At the PBE0-D4/def2-TZVP optimized geometries, domain based local pair natural orbital coupled cluster theory with single, double, and perturbative triple excitations (DLPNO-CCSD(T)) [\u003cspan citationid=\"CR61\" class=\"CitationRef\"\u003e61\u003c/span\u003e, \u003cspan citationid=\"CR62\" class=\"CitationRef\"\u003e62\u003c/span\u003e] single-point energy calculations were performed using cc-pVTZ basis set [\u003cspan citationid=\"CR63\" class=\"CitationRef\"\u003e63\u003c/span\u003e, \u003cspan citationid=\"CR64\" class=\"CitationRef\"\u003e64\u003c/span\u003e] in combination with corresponding auxiliary cc-pVTZ/JK [\u003cspan citationid=\"CR65\" class=\"CitationRef\"\u003e65\u003c/span\u003e] and cc-pVTZ/C [\u003cspan citationid=\"CR66\" class=\"CitationRef\"\u003e66\u003c/span\u003e] basis sets. From the energies of DLPNO-CCSD(T)/cc-pVTZ calculations, interaction energy was calculated as:\u003cdiv id=\"Equa\" class=\"Equation\"\u003e\u003cdiv format=\"TEX\" class=\"mathdisplay\" id=\"FileID_Equa\" name=\"EquationSource\"\u003e\n$${E}_{int}={E}_{complex}-({E}_{S{F}_{6}-decomposed-gase}+{E}_{A{l}_{8}{P}_{8}})$$\u003c/div\u003e\u003c/div\u003e\u003c/p\u003e \u003cp\u003eEnergies of HOMO, LUMO, HOMO-LUMO energy gaps, density of states (DOS) were calculated at PBE0-D4/def2-TZVP level of theory. Recovery time at 298.15 K was computed by using transition state theory for the determination of reusability and response speed of Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e double nanoring.\u003c/p\u003e \u003cp\u003eThe wavefunction files were analyzed by Multiwfn software [\u003cspan citationid=\"CR67\" class=\"CitationRef\"\u003e67\u003c/span\u003e]. The isosurfaces were visualized using VMD 1.9.4 [\u003cspan citationid=\"CR68\" class=\"CitationRef\"\u003e68\u003c/span\u003e] and the RDG scatter maps of NCI were plotted by gnuplot. NBO 7.0 software [\u003cspan citationid=\"CR69\" class=\"CitationRef\"\u003e69\u003c/span\u003e] was employed to perform NBO charge analysis of analyte@Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e complexes.\u003c/p\u003e"},{"header":"Results and Discussion","content":"\u003cdiv id=\"Sec4\" class=\"Section2\"\u003e \u003ch2\u003eGeometry Optimization and Interaction Energies\u003c/h2\u003e \u003cp\u003eThe optimized structures of Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e double nanoring complexes with various SF\u003csub\u003e6\u003c/sub\u003e decomposition gases, namely H\u003csub\u003e2\u003c/sub\u003eS, HF, SO\u003csub\u003e2\u003c/sub\u003e, SO\u003csub\u003e2\u003c/sub\u003eF\u003csub\u003e2\u003c/sub\u003e, and SOF\u003csub\u003e2\u003c/sub\u003e, were achieved at the PBE0-D4/def2-TZVP level of theory (Fig.\u0026nbsp;\u003cspan refid=\"Fig1\" class=\"InternalRef\"\u003e1\u003c/span\u003e). The interaction energy and Gibbs free energy changes of SF\u003csub\u003e6\u003c/sub\u003e decomposition gases with the Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e nanoring provide insights into their adsorption behaviours and stability. Table\u0026nbsp;\u003cspan refid=\"Tab1\" class=\"InternalRef\"\u003e1\u003c/span\u003e lists interaction energy (E\u003csub\u003eint\u003c/sub\u003e), Gibbs free energy change (ΔG), and interaction distance (D\u003csub\u003eint\u003c/sub\u003e) of SO\u003csub\u003e2\u003c/sub\u003e, H\u003csub\u003e2\u003c/sub\u003eS, HF, SOF\u003csub\u003e2\u003c/sub\u003e and SO\u003csub\u003e2\u003c/sub\u003eF\u003csub\u003e2\u003c/sub\u003e adsorbed on the Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e double nanoring. The H\u003csub\u003e2\u003c/sub\u003eS@Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e complex exhibits the strongest interaction energy (\u0026minus;\u0026thinsp;63.92 kJ mol\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e) accompanied by a significant decrease in Gibbs free energy (\u0026minus;\u0026thinsp;21.96 kJ mol\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e), suggesting a highly stable and favourable adsorption process. Despite this, it displays a relatively longer interaction distance (2.48 \u0026Aring;) compared to other gases, indicative of a strong interaction without close contact, likely driven by the geometry and electronic effects of H\u003csub\u003e2\u003c/sub\u003eS interacting with the Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e double nanoring. In the case of HF@Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e, HF shows moderate interaction energy (\u0026minus;\u0026thinsp;48.64 kJ mol\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e) and a change in Gibbs free energy (\u0026minus;\u0026thinsp;12.94 kJ mol\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e). Conversely, SO\u003csub\u003e2\u003c/sub\u003e@Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e demonstrates a strong interaction energy (\u0026minus;\u0026thinsp;59.53 kJ mol\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e) and a significant reduction in Gibbs free energy (\u0026minus;\u0026thinsp;17.45 kJ mol\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e), with a very short interaction distance (1.97 \u0026Aring;). This implies a strong interaction which aligns with sulfur dioxide's known chemical reactivity. For SO\u003csub\u003e2\u003c/sub\u003eF\u003csub\u003e2\u003c/sub\u003e@Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e, it displays the weakest interaction energy (\u0026minus;\u0026thinsp;43.31 kJ mol\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e) and a positive Gibbs free energy change (0.33 kJ mol\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e), indicating a less favorable or possibly endothermic adsorption process. This suggests weak interaction, characterized by a larger interaction distance (2.09 \u0026Aring;). Similar to SO\u003csub\u003e2\u003c/sub\u003e, the SOF\u003csub\u003e2\u003c/sub\u003e@Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e complex shows a strong interaction energy (\u0026minus;\u0026thinsp;61.89 kJ mol\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e) and a notably substantial decrease in Gibbs free energy (\u0026minus;\u0026thinsp;12.60 kJ mol\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e). Its shortest interaction distance (1.93 \u0026Aring;) among all gases studied suggests a strong binding affinity.\u003c/p\u003e \u003cp\u003e \u003c/p\u003e \u003cp\u003e \u003cdiv class=\"gridtable\"\u003e\u003ctable float=\"Yes\" id=\"Tab1\" border=\"1\"\u003e \u003ccaption language=\"En\"\u003e \u003cdiv class=\"CaptionNumber\"\u003eTable 1\u003c/div\u003e \u003cdiv class=\"CaptionContent\"\u003e \u003cp\u003eInteraction energy (E\u003csub\u003eint\u003c/sub\u003e in kJ mol\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e), Gibbs free energy change (ΔG in kJ mol\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e), and interaction distance (D\u003csub\u003eint\u003c/sub\u003e in \u0026Aring;) of analyte@Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e complexes.\u003c/p\u003e \u003c/div\u003e \u003c/caption\u003e \u003ccolgroup cols=\"4\"\u003e \u003cdiv align=\"left\" class=\"colspec\" colname=\"c1\" colnum=\"1\"\u003e\u003c/div\u003e \u003cdiv align=\"char\" char=\".\" class=\"colspec\" colname=\"c2\" colnum=\"2\"\u003e\u003c/div\u003e \u003cdiv align=\"char\" char=\".\" class=\"colspec\" colname=\"c3\" colnum=\"3\"\u003e\u003c/div\u003e \u003cdiv align=\"char\" char=\".\" class=\"colspec\" colname=\"c4\" colnum=\"4\"\u003e\u003c/div\u003e \u003cthead\u003e \u003ctr\u003e \u003cth align=\"left\" colname=\"c1\"\u003e \u003cp\u003eComplex\u003c/p\u003e \u003c/th\u003e \u003cth align=\"left\" colname=\"c2\"\u003e \u003cp\u003eE\u003csub\u003eint\u003c/sub\u003e\u003c/p\u003e \u003c/th\u003e \u003cth align=\"left\" colname=\"c3\"\u003e \u003cp\u003eΔG\u003c/p\u003e \u003c/th\u003e \u003cth align=\"left\" colname=\"c4\"\u003e \u003cp\u003eD\u003csub\u003eint\u003c/sub\u003e\u003c/p\u003e \u003c/th\u003e \u003c/tr\u003e \u003c/thead\u003e \u003ctbody\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eH\u003csub\u003e2\u003c/sub\u003eS@Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e \u003cp\u003e\u0026minus;63.92\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e \u003cp\u003e\u0026minus;21.96\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e \u003cp\u003e2.48\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eHF@Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e \u003cp\u003e\u0026minus;48.64\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e \u003cp\u003e\u0026minus;12.94\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e \u003cp\u003e2.00\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eSO\u003csub\u003e2\u003c/sub\u003e@Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e \u003cp\u003e\u0026minus;59.53\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e \u003cp\u003e\u0026minus;17.45\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e \u003cp\u003e1.97\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eSO\u003csub\u003e2\u003c/sub\u003eF\u003csub\u003e2\u003c/sub\u003e@Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e \u003cp\u003e\u0026minus;43.31\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e \u003cp\u003e0.33\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e \u003cp\u003e2.09\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eSOF\u003csub\u003e2\u003c/sub\u003e@Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e \u003cp\u003e\u0026minus;61.89\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e \u003cp\u003e\u0026minus;12.60\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e \u003cp\u003e1.93\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003c/tbody\u003e \u003c/colgroup\u003e \u003c/table\u003e\u003c/div\u003e \u003c/p\u003e \u003c/div\u003e \u003cdiv id=\"Sec5\" class=\"Section2\"\u003e \u003ch2\u003eFrontier Molecular Orbital and NBO Charge Analysis\u003c/h2\u003e \u003cp\u003eThe HOMO and LUMO energy levels are critical in understanding the electronic properties of both the pristine and gas-adsorbed forms of Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e double nanoring. Table\u0026nbsp;\u003cspan refid=\"Tab2\" class=\"InternalRef\"\u003e2\u003c/span\u003e outlines the calculated HOMO and LUMO energies, the HOMO-LUMO energy gap, and the NBO charge transfer for each complex.\u003c/p\u003e \u003cp\u003e \u003cdiv class=\"gridtable\"\u003e\u003ctable float=\"Yes\" id=\"Tab2\" border=\"1\"\u003e \u003ccaption language=\"En\"\u003e \u003cdiv class=\"CaptionNumber\"\u003eTable 2\u003c/div\u003e \u003cdiv class=\"CaptionContent\"\u003e \u003cp\u003eE\u003csub\u003eHOMO\u003c/sub\u003e, E\u003csub\u003eLUMO\u003c/sub\u003e, E\u003csub\u003eH\u0026ndash;L\u003c/sub\u003e gap (in eV) and NBO charge on analytes (Q\u003csub\u003eNBO\u003c/sub\u003e in |e|) of pristine Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e and H\u003csub\u003e2\u003c/sub\u003eS, HF, SO\u003csub\u003e2\u003c/sub\u003e, SO\u003csub\u003e2\u003c/sub\u003eF\u003csub\u003e2\u003c/sub\u003e, and SOF\u003csub\u003e2\u003c/sub\u003e adsorption on Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e double nanoring.\u003c/p\u003e \u003c/div\u003e \u003c/caption\u003e \u003ccolgroup cols=\"5\"\u003e \u003cdiv align=\"left\" class=\"colspec\" colname=\"c1\" colnum=\"1\"\u003e\u003c/div\u003e \u003cdiv align=\"char\" char=\".\" class=\"colspec\" colname=\"c2\" colnum=\"2\"\u003e\u003c/div\u003e \u003cdiv align=\"char\" char=\".\" class=\"colspec\" colname=\"c3\" colnum=\"3\"\u003e\u003c/div\u003e \u003cdiv align=\"char\" char=\".\" class=\"colspec\" colname=\"c4\" colnum=\"4\"\u003e\u003c/div\u003e \u003cdiv align=\"left\" class=\"colspec\" colname=\"c5\" colnum=\"5\"\u003e\u003c/div\u003e \u003cthead\u003e \u003ctr\u003e \u003cth align=\"left\" colname=\"c1\"\u003e \u003cp\u003eComplex\u003c/p\u003e \u003c/th\u003e \u003cth align=\"left\" colname=\"c2\"\u003e \u003cp\u003eE\u003csub\u003eHOMO\u003c/sub\u003e\u003c/p\u003e \u003c/th\u003e \u003cth align=\"left\" colname=\"c3\"\u003e \u003cp\u003eE\u003csub\u003eLUMO\u003c/sub\u003e\u003c/p\u003e \u003c/th\u003e \u003cth align=\"left\" colname=\"c4\"\u003e \u003cp\u003eE\u003csub\u003eH\u0026minus;L\u003c/sub\u003e gap\u003c/p\u003e \u003c/th\u003e \u003cth align=\"left\" colname=\"c5\"\u003e \u003cp\u003eQ\u003csub\u003eNBO\u003c/sub\u003e\u003c/p\u003e \u003c/th\u003e \u003c/tr\u003e \u003c/thead\u003e \u003ctbody\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eAl\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e \u003cp\u003e\u0026minus;6.58\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e \u003cp\u003e\u0026minus;3.40\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e \u003cp\u003e3.18\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c5\"\u003e \u003cp\u003e-\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eH\u003csub\u003e2\u003c/sub\u003eS@Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e \u003cp\u003e\u0026minus;6.29\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e \u003cp\u003e\u0026minus;3.01\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e \u003cp\u003e3.28\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c5\"\u003e \u003cp\u003e0.254\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eHF@Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e \u003cp\u003e\u0026minus;6.51\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e \u003cp\u003e\u0026minus;3.21\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e \u003cp\u003e3.30\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c5\"\u003e \u003cp\u003e0.046\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eSO\u003csub\u003e2\u003c/sub\u003e@Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e \u003cp\u003e\u0026minus;6.29\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e \u003cp\u003e\u0026minus;4.95\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e \u003cp\u003e1.34\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c5\"\u003e \u003cp\u003e0.055\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eSO\u003csub\u003e2\u003c/sub\u003eF\u003csub\u003e2\u003c/sub\u003e@Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e \u003cp\u003e\u0026minus;6.29\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e \u003cp\u003e\u0026minus;3.02\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e \u003cp\u003e3.27\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c5\"\u003e \u003cp\u003e0.117\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eSOF\u003csub\u003e2\u003c/sub\u003e@Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e \u003cp\u003e\u0026minus;6.47\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e \u003cp\u003e\u0026minus;3.17\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e \u003cp\u003e3.30\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c5\"\u003e \u003cp\u003e0.028\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003c/tbody\u003e \u003c/colgroup\u003e \u003c/table\u003e\u003c/div\u003e \u003c/p\u003e \u003cp\u003eThe pristine Al\u003csub\u003e8\u003c/sub\u003e​P\u003csub\u003e8\u003c/sub\u003e​ demonstrates a HOMO-LUMO gap of 3.18 eV, highlighting its stable electronic properties, which are essential for consistent baseline sensor performance in the absence of any adsorbed gases. When H\u003csub\u003e2\u003c/sub\u003eS is adsorbed, there is a slight increase in the HOMO-LUMO gap to 3.28 eV, along with a moderate NBO charge transfer of 0.254 |e|. This indicates a stronger interaction with H\u003csub\u003e2\u003c/sub\u003eS, possibly due to increased electron donation capabilities of the gas. In contrast, the HF@Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e complex shows a gap of 3.30 eV and a minimal charge transfer of 0.046 |e|. The interaction with SO\u003csub\u003e2\u003c/sub\u003e is particularly notable; SO\u003csub\u003e2\u003c/sub\u003e@Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e displays a dramatic decrease in the HOMO-LUMO gap to 1.34 eV, with a minimal charge transfer of 0.055 |e|. This substantial reduction in the gap suggests enhanced electrical conductivity and a high responsiveness to SO\u003csub\u003e2\u003c/sub\u003e. The interaction with SO\u003csub\u003e2\u003c/sub\u003eF\u003csub\u003e2\u003c/sub\u003e​ results in a HOMO-LUMO gap of 3.27 eV and an NBO charge of 0.117, reflecting moderate charge transfer. Lastly, for SOF\u003csub\u003e2\u003c/sub\u003e​, the HOMO-LUMO gap remains high at 3.30 eV, with a very low NBO charge of 0.028, indicating minimal effect on the electronic structure. These findings highlight the varying degrees of electronic structure alterations and charge transfer between the Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e and the analytes, which in turn affect the sensor response.\u003c/p\u003e \u003cp\u003eThe HOMO-LUMO isosurfaces illustrated in Fig.\u0026nbsp;\u003cspan refid=\"Fig2\" class=\"InternalRef\"\u003e2\u003c/span\u003e provide a visual representation of the electron density distribution in the frontier molecular orbitals. The pristine Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e double nanoring exhibits a uniform distribution of electron density around the ring, specifically around the phosphorus atoms, indicating a stable and less reactive electronic configuration suitable for a baseline sensor state. The LUMO, while has uniform density around atoms, also has notable central localization of electron density. Upon adsorption of H\u003csub\u003e2\u003c/sub\u003eS, the HOMO of Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e exhibits minor shifts in electron density, maintaining general stability which indicates that the interaction with H\u003csub\u003e2\u003c/sub\u003eS does not significantly perturb the ring's electronic state. However, the LUMO shows a subtle decrease in electron density near the H\u003csub\u003e2\u003c/sub\u003eS molecule. This suggests a primary interaction mechanism at the LUMO level, where H\u003csub\u003e2\u003c/sub\u003eS may be acting as an electron donor. For HF@Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e, there is a significant redistribution of electron density around the interaction site of the HF molecule within the HOMO. The LUMO also demonstrates changes in the electron density and a slight localization around fluorine. The SO\u003csub\u003e2\u003c/sub\u003e interaction with Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e results in notable changes in both HOMO and LUMO. The HOMO experiences a redistribution with increased electron density near the SO\u003csub\u003e2\u003c/sub\u003e molecule, indicating a strong interaction that may lead to enhanced conductivity. This is supported by the reduced HOMO-LUMO gap, suggesting improved electrical properties. The LUMO also reveals new areas of electron density around the SO\u003csub\u003e2\u003c/sub\u003e, indicating the formation of new electronic states conducive to an enhanced sensor response. In SO\u003csub\u003e2\u003c/sub\u003eF\u003csub\u003e2\u003c/sub\u003e@Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e, the electron density within the HOMO is significantly altered, The LUMO, similar to the case with SO\u003csub\u003e2\u003c/sub\u003e, shows noticeable changes which could underpin the sensing capabilities towards SO\u003csub\u003e2\u003c/sub\u003eF\u003csub\u003e2\u003c/sub\u003e. The SOF\u003csub\u003e2\u003c/sub\u003e@Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e shows subtle redistribution of electron density in both HOMO and LUMO.\u003c/p\u003e \u003cp\u003e \u003c/p\u003e \u003c/div\u003e \u003cdiv id=\"Sec6\" class=\"Section2\"\u003e \u003ch2\u003eNon-covalent Interactions (NCI) Analysis\u003c/h2\u003e \u003cp\u003eThe interaction analysis for the Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e nanoring with SF\u003csub\u003e6\u003c/sub\u003e decomposition gases utilizing NCI isosurface visualizations and RDG scatter maps reveals insightful details about non-covalent interactions, as depicted in Fig.\u0026nbsp;\u003cspan refid=\"Fig3\" class=\"InternalRef\"\u003e3\u003c/span\u003e which shows NCI 3D isosurfaces and 2D RDG scatter maps of H\u003csub\u003e2\u003c/sub\u003eS, HF, SO\u003csub\u003e2\u003c/sub\u003e, SO\u003csub\u003e2\u003c/sub\u003eF\u003csub\u003e2\u003c/sub\u003e, and SOF\u003csub\u003e2\u003c/sub\u003e adsorption on Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e double nanoring. For H\u003csub\u003e2\u003c/sub\u003eS@Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e, the isosurface displays moderate non-covalent interaction (NCI) density around the H\u003csub\u003e2\u003c/sub\u003eS molecule, indicating effective interactions. Correspondingly, the RDG scatter map shows a significant cluster in the low RDG and slightly negative sign(λ₂)ρ region, characteristic of attractive interactions, which corroborates the observed strong binding energy. In the case of HF@Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e, dense isosurface patches around HF suggest robust non-covalent bonding, likely hydrogen bond given HF's high electronegativity. The RDG scatter map further supports this with a dense accumulation in the negative sign(λ₂)ρ area, confirming strong attractive forces and aligning with the short interaction distance. For SO\u003csub\u003e2\u003c/sub\u003e@Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e, the interaction isosurface is extensively spread around SO\u003csub\u003e2\u003c/sub\u003e, indicating significant non-covalent interactions. The RDG scatter map features a wide spread across both negative and positive sign(λ₂)ρ values, suggesting a mix of attractive and potentially weak repulsive interactions, reflective of a complex interaction dynamic. SO\u003csub\u003e2\u003c/sub\u003eF\u003csub\u003e2\u003c/sub\u003e@Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e shows less dense NCI patches compared to SO\u003csub\u003e2\u003c/sub\u003e, indicative of weaker non-covalent interactions. The RDG scatter map reveals points closer to zero in the sign(λ₂)ρ axis, indicating weaker attractive forces, supporting the observed less favourable Gibbs free energy change. SOF\u003csub\u003e2\u003c/sub\u003e@Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e exhibits intense non-covalent interaction regions on the isosurface, indicating strong adsorption characteristics, potentially through polar interactions. The RDG scatter map shows a significant number of points in the negative sign(λ₂)ρ region, highlighting strong attractive non-covalent forces, suggesting effective sensor responses to SOF\u003csub\u003e2\u003c/sub\u003e.\u003c/p\u003e \u003cp\u003e \u003c/p\u003e \u003c/div\u003e \u003cdiv id=\"Sec7\" class=\"Section2\"\u003e \u003ch2\u003eDensity of States (DOS) Analysis\u003c/h2\u003e \u003cp\u003eThe DOS of pure and SF\u003csub\u003e6\u003c/sub\u003e decomposition gases adsorbed Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e double nanoring were examined to investigate electronic structures and interactions. The partial density of states (PDOS) plots of pure Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e and H\u003csub\u003e2\u003c/sub\u003eS, HF, SO\u003csub\u003e2\u003c/sub\u003e, SO\u003csub\u003e2\u003c/sub\u003eF\u003csub\u003e2\u003c/sub\u003e, and SOF\u003csub\u003e2\u003c/sub\u003e adsorbed Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e double nanoring are plotted in Fig.\u0026nbsp;\u003cspan refid=\"Fig4\" class=\"InternalRef\"\u003e4\u003c/span\u003e. The PDOS of all complexes shows that new states are introduced in the lower energy range. While in the case of SO\u003csub\u003e2\u003c/sub\u003e@Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e, the adsorption of SO\u003csub\u003e2\u003c/sub\u003e significantly alters the PDOS, introducing broad and intense peaks across the energy spectrum. This extensive modification of states, particularly near the Fermi level, suggests a strong interaction that likely enhances the electronic conductivity, correlating with the reduced HOMO-LUMO gap observed in previous analyses.\u003c/p\u003e \u003cp\u003e \u003c/p\u003e \u003c/div\u003e \u003cdiv id=\"Sec8\" class=\"Section2\"\u003e \u003ch2\u003eCharge Decomposition Analysis\u003c/h2\u003e \u003cp\u003eThe Charge Decomposition Analysis (CDA) provides further insights into the nature of the interaction between the Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e double nanoring and the SF\u003csub\u003e6\u003c/sub\u003e decomposition gases. The CDA quantifies the electron donation and back-donation processes involved in the interaction, as well as the repulsive polarization. Table\u0026nbsp;\u003cspan refid=\"Tab3\" class=\"InternalRef\"\u003e3\u003c/span\u003e shows the results of the CDA. The donation (d) values, which represent the number of electrons transferred from Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e to the gas molecules, show that SOF\u003csub\u003e2\u003c/sub\u003e@Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e has the highest electron donation (0.085 e) while SO\u003csub\u003e2\u003c/sub\u003eF\u003csub\u003e2\u003c/sub\u003e@Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e exhibits the lowest donation (0.001 e). The back donation (b) values indicate the number of electrons transferred back from the adsorbed gas molecules to the Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e double nanoring. SOF\u003csub\u003e2\u003c/sub\u003e@Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e again exhibits the highest back donation (0.303 e) and H\u003csub\u003e2\u003c/sub\u003eS@Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e shows the lowest back donation (0.197 e). The net electron transfer (d-b) values, all negative, indicate a net electron gain by the double nanoring, with SO\u003csub\u003e2\u003c/sub\u003e@Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e having the most substantial gain (\u0026minus;\u0026thinsp;0.233 e) and HF@Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e the least (\u0026minus;\u0026thinsp;0.135 e). The repulsive polarization (r) values reveal that SOF\u003csub\u003e2\u003c/sub\u003e@Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e has the highest repulsion (\u0026minus;\u0026thinsp;0.313 e), while H\u003csub\u003e2\u003c/sub\u003eS@Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e has the least (\u0026minus;\u0026thinsp;0.272 e). These findings highlight the varying degrees of interaction strength and electron transfer between the double nanoring and the gases, suggesting that SO\u003csub\u003e2\u003c/sub\u003e shows stronger adsorption and the double nanoring has higher detection potential for SO\u003csub\u003e2\u003c/sub\u003e.\u003c/p\u003e \u003cp\u003e \u003cdiv class=\"gridtable\"\u003e\u003ctable float=\"Yes\" id=\"Tab3\" border=\"1\"\u003e \u003ccaption language=\"En\"\u003e \u003cdiv class=\"CaptionNumber\"\u003eTable 3\u003c/div\u003e \u003cdiv class=\"CaptionContent\"\u003e \u003cp\u003eCharge decomposition analysis (CDA) for Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e complexes with SF\u003csub\u003e6\u003c/sub\u003e decomposition gases\u003c/p\u003e \u003c/div\u003e \u003c/caption\u003e \u003ccolgroup cols=\"5\"\u003e \u003cdiv align=\"left\" class=\"colspec\" colname=\"c1\" colnum=\"1\"\u003e\u003c/div\u003e \u003cdiv align=\"char\" char=\".\" class=\"colspec\" colname=\"c2\" colnum=\"2\"\u003e\u003c/div\u003e \u003cdiv align=\"char\" char=\".\" class=\"colspec\" colname=\"c3\" colnum=\"3\"\u003e\u003c/div\u003e \u003cdiv align=\"char\" char=\".\" class=\"colspec\" colname=\"c4\" colnum=\"4\"\u003e\u003c/div\u003e \u003cdiv align=\"char\" char=\".\" class=\"colspec\" colname=\"c5\" colnum=\"5\"\u003e\u003c/div\u003e \u003cthead\u003e \u003ctr\u003e \u003cth align=\"left\" colname=\"c1\"\u003e \u003cp\u003eComplex\u003c/p\u003e \u003c/th\u003e \u003cth align=\"left\" colname=\"c2\"\u003e \u003cp\u003eDonation (d)\u003c/p\u003e \u003c/th\u003e \u003cth align=\"left\" colname=\"c3\"\u003e \u003cp\u003eBack donation (b)\u003c/p\u003e \u003c/th\u003e \u003cth align=\"left\" colname=\"c4\"\u003e \u003cp\u003ed-b\u003c/p\u003e \u003c/th\u003e \u003cth align=\"left\" colname=\"c5\"\u003e \u003cp\u003eRepulsion (r)\u003c/p\u003e \u003c/th\u003e \u003c/tr\u003e \u003c/thead\u003e \u003ctbody\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eH\u003csub\u003e2\u003c/sub\u003eS@Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e \u003cp\u003e0.011\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e \u003cp\u003e0.197\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e \u003cp\u003e\u0026minus;0.185\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c5\"\u003e \u003cp\u003e\u0026minus;0.272\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eHF@Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e \u003cp\u003e0.061\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e \u003cp\u003e0.195\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e \u003cp\u003e\u0026minus;0.135\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c5\"\u003e \u003cp\u003e\u0026minus;0.205\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eSO\u003csub\u003e2\u003c/sub\u003e@Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e \u003cp\u003e0.007\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e \u003cp\u003e0.240\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e \u003cp\u003e\u0026minus;0.233\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c5\"\u003e \u003cp\u003e\u0026minus;0.185\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eSO\u003csub\u003e2\u003c/sub\u003eF\u003csub\u003e2\u003c/sub\u003e@Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e \u003cp\u003e0.001\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e \u003cp\u003e0.177\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e \u003cp\u003e\u0026minus;0.176\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c5\"\u003e \u003cp\u003e\u0026minus;0.178\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eSOF\u003csub\u003e2\u003c/sub\u003e@Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e \u003cp\u003e0.085\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e \u003cp\u003e0.303\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e \u003cp\u003e\u0026minus;0.218\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c5\"\u003e \u003cp\u003e\u0026minus;0.312\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003c/tbody\u003e \u003c/colgroup\u003e \u003c/table\u003e\u003c/div\u003e \u003c/p\u003e \u003c/div\u003e \u003cdiv id=\"Sec9\" class=\"Section2\"\u003e \u003ch2\u003eConductivity and Sensitivity Analysis\u003c/h2\u003e \u003cp\u003eThe electrical conductivity, sensitivity, and percent sensitivity of the Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e and its complexes with SF\u003csub\u003e6\u003c/sub\u003e decomposition gases are critical parameters which determine the efficacy of the double nanoring as a gas sensor. Table\u0026nbsp;\u003cspan refid=\"Tab4\" class=\"InternalRef\"\u003e4\u003c/span\u003e presents the conductivity (σ), sensitivity (S), and percent sensitivity (%S) for pristine Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e and its complexes with H\u003csub\u003e2\u003c/sub\u003eS, HF, SO\u003csub\u003e2\u003c/sub\u003e, SO\u003csub\u003e2\u003c/sub\u003eF\u003csub\u003e2\u003c/sub\u003e, and SOF\u003csub\u003e2\u003c/sub\u003e. Pristine Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e exhibits relatively low conductivity, indicative of its stable electronic structure. Upon the adsorption of H\u003csub\u003e2\u003c/sub\u003eS, HF, SO\u003csub\u003e2\u003c/sub\u003eF\u003csub\u003e2\u003c/sub\u003e, and SOF\u003csub\u003e2\u003c/sub\u003e, Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e demonstrates a significant decrease in conductivity, yet it exhibits measurable sensitivity in case of H\u003csub\u003e2\u003c/sub\u003eS and SO\u003csub\u003e2\u003c/sub\u003eF\u003csub\u003e2\u003c/sub\u003e. Remarkably, the adsorption of SO\u003csub\u003e2\u003c/sub\u003e on Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e leads to a substantial increase in conductivity. This suggests that SO\u003csub\u003e2\u003c/sub\u003e interaction either introduces new conductive pathways or significantly modifies the electronic structure. This high increase in conductivity correlates with the highest sensitivity and percent sensitivity observed, indicating a strong interaction that significantly alters the Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e double nanoring's properties.\u003c/p\u003e \u003cp\u003e \u003cdiv class=\"gridtable\"\u003e\u003ctable float=\"Yes\" id=\"Tab4\" border=\"1\"\u003e \u003ccaption language=\"En\"\u003e \u003cdiv class=\"CaptionNumber\"\u003eTable 4\u003c/div\u003e \u003cdiv class=\"CaptionContent\"\u003e \u003cp\u003eElectrical conductivity, sensitivity, and percent sensitivity. The conductivity is estimated at room temperature.\u003c/p\u003e \u003c/div\u003e \u003c/caption\u003e \u003ccolgroup cols=\"4\"\u003e \u003cdiv align=\"left\" class=\"colspec\" colname=\"c1\" colnum=\"1\"\u003e\u003c/div\u003e \u003cdiv align=\"char\" char=\"\u0026times;\" class=\"colspec\" colname=\"c2\" colnum=\"2\"\u003e\u003c/div\u003e \u003cdiv align=\"left\" class=\"colspec\" colname=\"c3\" colnum=\"3\"\u003e\u003c/div\u003e \u003cdiv align=\"left\" class=\"colspec\" colname=\"c4\" colnum=\"4\"\u003e\u003c/div\u003e \u003cthead\u003e \u003ctr\u003e \u003cth align=\"left\" colname=\"c1\"\u003e \u003cp\u003eComplex\u003c/p\u003e \u003c/th\u003e \u003cth align=\"left\" colname=\"c2\"\u003e \u003cp\u003eConductivity (σ)\u003c/p\u003e \u003c/th\u003e \u003cth align=\"left\" colname=\"c3\"\u003e \u003cp\u003eSensitivity (S)\u003c/p\u003e \u003c/th\u003e \u003cth align=\"left\" colname=\"c4\"\u003e \u003cp\u003e%S\u003c/p\u003e \u003c/th\u003e \u003c/tr\u003e \u003c/thead\u003e \u003ctbody\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eAl\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\"\u0026times;\" colname=\"c2\"\u003e \u003cp\u003e1.313\u0026times;10\u003csup\u003e\u0026minus;\u0026thinsp;27\u003c/sup\u003e\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003e-\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c4\"\u003e \u003cp\u003e-\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eH\u003csub\u003e2\u003c/sub\u003eS@Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\"\u0026times;\" colname=\"c2\"\u003e \u003cp\u003e1.685\u0026times;10\u003csup\u003e\u0026minus;\u0026thinsp;28\u003c/sup\u003e\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003e0.0690\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c4\"\u003e \u003cp\u003e6.90\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eHF@Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\"\u0026times;\" colname=\"c2\"\u003e \u003cp\u003e1.220\u0026times;10\u003csup\u003e\u0026minus;\u0026thinsp;28\u003c/sup\u003e\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003e0.0266\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c4\"\u003e \u003cp\u003e2.66\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eSO\u003csub\u003e2\u003c/sub\u003e@Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\"\u0026times;\" colname=\"c2\"\u003e \u003cp\u003e4.830\u0026times;10\u003csup\u003e\u0026minus;\u0026thinsp;12\u003c/sup\u003e\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003e0.1260\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c4\"\u003e \u003cp\u003e12.60\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eSO\u003csub\u003e2\u003c/sub\u003eF\u003csub\u003e2\u003c/sub\u003e@Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\"\u0026times;\" colname=\"c2\"\u003e \u003cp\u003e2.420\u0026times;10\u003csup\u003e\u0026minus;\u0026thinsp;28\u003c/sup\u003e\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003e0.0687\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c4\"\u003e \u003cp\u003e6.87\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eSOF\u003csub\u003e2\u003c/sub\u003e@Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\"\u0026times;\" colname=\"c2\"\u003e \u003cp\u003e1.167\u0026times;10\u003csup\u003e\u0026minus;\u0026thinsp;28\u003c/sup\u003e\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c3\"\u003e \u003cp\u003e0.0347\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"left\" colname=\"c4\"\u003e \u003cp\u003e3.47\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003c/tbody\u003e \u003c/colgroup\u003e \u003c/table\u003e\u003c/div\u003e \u003c/p\u003e \u003c/div\u003e \u003cdiv id=\"Sec10\" class=\"Section2\"\u003e \u003ch2\u003eRecovery Response Time\u003c/h2\u003e \u003cp\u003eRecovery time is a crucial performance metric for sensors, indicating how quickly a sensor can return to its baseline state after detecting a target gas. This attribute is particularly important for real-time monitoring applications, where rapid detection and recovery cycles are essential. The recovery time was computed using transition state theory which can be expressed as\u003cdiv id=\"Equb\" class=\"Equation\"\u003e\u003cdiv format=\"TEX\" class=\"mathdisplay\" id=\"FileID_Equb\" name=\"EquationSource\"\u003e\n$$\\tau = {{\\upsilon }}^{-1}\\text{exp}\\left(\\frac{{-E}_{ads}}{KT}\\right)$$\u003c/div\u003e\u003c/div\u003e\u003c/p\u003e \u003cp\u003eHere K represents the Boltzmann\u0026rsquo;s constant (8.62 \u0026times; 10\u003csup\u003e\u0026minus;\u0026thinsp;5\u003c/sup\u003e eV K\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e), T is temperature (298.15 K), and \u003cspan class=\"InlineEquation\"\u003e\u003cspan class=\"mathinline\"\u003e\\(v\\)\u003c/span\u003e\u003c/span\u003e represents the attempt frequency (10\u003csup\u003e12\u003c/sup\u003e s\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e). Table\u0026nbsp;\u003cspan refid=\"Tab5\" class=\"InternalRef\"\u003e5\u003c/span\u003e provides computed recovery times correlated with the adsorption energies.\u003c/p\u003e \u003cp\u003eIn the case of H\u003csub\u003e2\u003c/sub\u003eS@Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e, a moderate adsorption energy results in a recovery time of 1.580\u0026times;10\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e seconds. For HF@Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e, a lower adsorption energy corresponds to an extremely rapid recovery time of 3.322\u0026times;10\u003csup\u003e\u0026minus;\u0026thinsp;4\u003c/sup\u003e seconds, indicating that HF interactions with the sensor are weak and easily reversible. SO\u003csub\u003e2\u003c/sub\u003e@Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e exhibits a somewhat higher adsorption energy with a recovery time of 2.691\u0026times;10\u003csup\u003e\u0026minus;\u0026thinsp;2\u003c/sup\u003e seconds. The stronger interaction compared to HF, but quicker recovery compared to H\u003csub\u003e2\u003c/sub\u003eS suggests an interaction that efficiently balances sensitivity with quick recovery, ideal for applications requiring both high sensitivity and rapid response. For SO\u003csub\u003e2\u003c/sub\u003eF\u003csub\u003e2\u003c/sub\u003e@Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e, the lowest adsorption energy among the gases tested corresponds to an almost instantaneous recovery time of 3.868\u0026times;10\u003csup\u003e\u0026minus;\u0026thinsp;5\u003c/sup\u003e seconds. This indicates very weak SO\u003csub\u003e2\u003c/sub\u003eF\u003csub\u003e2\u003c/sub\u003e interaction with the Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e double nanoring. SOF\u003csub\u003e2\u003c/sub\u003e@Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e displays a moderate recovery time of approximately 6.951\u0026times;10\u003csup\u003e\u0026minus;\u0026thinsp;2\u003c/sup\u003e seconds. This indicates a stronger interaction compared to other gases.\u003c/p\u003e \u003cp\u003eThe above recovery time results at 298.15 K shows very rapid recovery responses, which indicates that Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e can serve as a reusable sensing material for SF\u003csub\u003e6\u003c/sub\u003e decomposition gases.\u003c/p\u003e \u003cp\u003e \u003cdiv class=\"gridtable\"\u003e\u003ctable float=\"Yes\" id=\"Tab5\" border=\"1\"\u003e \u003ccaption language=\"En\"\u003e \u003cdiv class=\"CaptionNumber\"\u003eTable 5\u003c/div\u003e \u003cdiv class=\"CaptionContent\"\u003e \u003cp\u003eRecovery time of Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e at 298.15 K.\u003c/p\u003e \u003c/div\u003e \u003c/caption\u003e \u003ccolgroup cols=\"3\"\u003e \u003cdiv align=\"left\" class=\"colspec\" colname=\"c1\" colnum=\"1\"\u003e\u003c/div\u003e \u003cdiv align=\"char\" char=\".\" class=\"colspec\" colname=\"c2\" colnum=\"2\"\u003e\u003c/div\u003e \u003cdiv align=\"char\" char=\"\u0026times;\" class=\"colspec\" colname=\"c3\" colnum=\"3\"\u003e\u003c/div\u003e \u003cthead\u003e \u003ctr\u003e \u003cth align=\"left\" colname=\"c1\"\u003e \u003cp\u003eComplex\u003c/p\u003e \u003c/th\u003e \u003cth align=\"left\" colname=\"c2\"\u003e \u003cp\u003eAdsorption energies E\u003csub\u003ead\u003c/sub\u003e (eV)\u003c/p\u003e \u003c/th\u003e \u003cth align=\"left\" colname=\"c3\"\u003e \u003cp\u003eRecovery time of sensor (s)\u003c/p\u003e \u003c/th\u003e \u003c/tr\u003e \u003c/thead\u003e \u003ctbody\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eH\u003csub\u003e2\u003c/sub\u003eS@Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e \u003cp\u003e\u0026minus;0.663\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\"\u0026times;\" colname=\"c3\"\u003e \u003cp\u003e1.580\u0026times;10\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eHF@Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e \u003cp\u003e\u0026minus;0.504\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\"\u0026times;\" colname=\"c3\"\u003e \u003cp\u003e3.322\u0026times;10\u003csup\u003e\u0026minus;\u0026thinsp;4\u003c/sup\u003e\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eSO\u003csub\u003e2\u003c/sub\u003e@Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e \u003cp\u003e\u0026minus;0.617\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\"\u0026times;\" colname=\"c3\"\u003e \u003cp\u003e2.691\u0026times;10\u003csup\u003e\u0026minus;\u0026thinsp;2\u003c/sup\u003e\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eSO\u003csub\u003e2\u003c/sub\u003eF\u003csub\u003e2\u003c/sub\u003e@Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e \u003cp\u003e\u0026minus;0.449\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\"\u0026times;\" colname=\"c3\"\u003e \u003cp\u003e3.868\u0026times;10\u003csup\u003e\u0026minus;\u0026thinsp;5\u003c/sup\u003e\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003ctr\u003e \u003ctd align=\"left\" colname=\"c1\"\u003e \u003cp\u003eSOF\u003csub\u003e2\u003c/sub\u003e@Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e \u003cp\u003e\u0026minus;0.641\u003c/p\u003e \u003c/td\u003e \u003ctd align=\"char\" char=\"\u0026times;\" colname=\"c3\"\u003e \u003cp\u003e6.951\u0026times;10\u003csup\u003e\u0026minus;\u0026thinsp;2\u003c/sup\u003e\u003c/p\u003e \u003c/td\u003e \u003c/tr\u003e \u003c/tbody\u003e \u003c/colgroup\u003e \u003c/table\u003e\u003c/div\u003e \u003c/p\u003e \u003c/div\u003e"},{"header":"Conclusions","content":"\u003cp\u003eIn this study, the potential of the Al\u003csub\u003e8\u003c/sub\u003e​P\u003csub\u003e8\u003c/sub\u003e​ double nanoring as a sensor for SF\u003csub\u003e6\u003c/sub\u003e decomposition gases (H\u003csub\u003e2\u003c/sub\u003eS, HF, SO\u003csub\u003e2\u003c/sub\u003e, SO\u003csub\u003e2\u003c/sub\u003eF\u003csub\u003e2\u003c/sub\u003e, and SOF\u003csub\u003e2\u003c/sub\u003e​) was systematically investigated using DFT-D4 and DLPNO-CCSD(T) calculations. The Al\u003csub\u003e8\u003c/sub\u003e​P\u003csub\u003e8​\u003c/sub\u003e double nanoring demonstrates significant interaction energies with all the studied gases, with values ranging from \u0026minus;\u0026thinsp;43.31 to \u0026minus;\u0026thinsp;63.92 kJ mol\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e. NCI analysis revealed that the adsorption of SF\u003csub\u003e6\u003c/sub\u003e decomposition gases is governed by a combination of hydrogen bonding and van der Waals interactions. This diversity in interaction types contributes to the effective adsorption and sensing capabilities of the Al\u003csub\u003e8\u003c/sub\u003e​P\u003csub\u003e8\u003c/sub\u003e​ double nanoring. The adsorption of SO\u003csub\u003e2\u003c/sub\u003e​ resulted in the most substantial reduction in the HOMO-LUMO gap, decreasing it to 1.34 eV from 3.18 eV for the pristine Al\u003csub\u003e8\u003c/sub\u003e​P\u003csub\u003e8​\u003c/sub\u003e double nanoring. The substantial reduction in HOMO-LUMO gap, underscore Al\u003csub\u003e8\u003c/sub\u003e​P\u003csub\u003e8​\u003c/sub\u003e potential as a highly sensitive and selective sensor for SO\u003csub\u003e2\u003c/sub\u003e. Additionally, the short recovery times for gas desorption suggest that the sensor can be reused effectively. These findings highlight the Al\u003csub\u003e8\u003c/sub\u003e​P\u003csub\u003e8​\u003c/sub\u003e double nanoring's potential as a highly sensitive and selective sensor for SF\u003csub\u003e6\u003c/sub\u003e​ decomposition gases, with promising applications in industrial gas leak detection and environmental safety monitoring.\u003c/p\u003e"},{"header":"Declarations","content":"\u003cp\u003e \u003ch2\u003eConflict Of Interest Statement\u003c/h2\u003e \u003cp\u003eThe authors have no conflicts of interest to declare that are relevant to the content of this article.\u003c/p\u003e \u003ch2\u003eEthical approval\u003c/strong\u003e \u003cp\u003eNot Applicable\u003c/p\u003e \u003ch2\u003eAuthor Contribution\u003c/h2\u003e\u003cp\u003eF. Ullah: conceptualization, investigation, supervision, writing-original draft, project administration; N. H. B. Z. Arfan: data curation, investigation, software; K. Ayub: formal analysis, writing-review \u0026amp; editing; T. Mahmood: data curation, visualization; N.S. Sheikh: writing-review \u0026amp; editing, resources, funding acquisition.\u003c/p\u003e\u003ch2\u003eAcknowledgement\u003c/h2\u003e\u003cp\u003eThe Universiti Brunei Darussalam is acknowledged for the EVPVA fund (UBD/OAVCR/EVPVA/LA/Jan24-27).\u003c/p\u003e\u003ch2\u003eData Availability\u003c/h2\u003e\u003cp\u003eThe data that supports the findings of this study are available within the paper.\u003c/p\u003e"},{"header":"References","content":"\u003col\u003e\u003cli\u003e\u003cspan\u003eDervos, C.T., Vassiliou, P.: J. 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Graph. \u003cb\u003e14\u003c/b\u003e, 33 (1996). \u003cspan class=\"ExternalRef\"\u003e\u003cspan class=\"RefSource\"\u003ehttps://doi.org/10.1016/0263-7855(96)00018-5\u003c/span\u003e\u003cspan address=\"10.1016/0263-7855(96)00018-5\" targettype=\"DOI\" class=\"RefTarget\"\u003e\u003c/span\u003e\u003c/span\u003e\u003c/span\u003e\u003c/li\u003e \u003cli\u003e\u003cspan\u003eGlendening, E., Badenhoop, J., Reed, A., Carpenter, J., Bohmann, J., Morales, C., Karafiloglou, P., Landis, C., Weinhold, F.: (2018)\u003c/span\u003e\u003c/li\u003e\u003c/ol\u003e"}],"fulltextSource":"","fullText":"","funders":[],"hasAdminPriorityOnWorkflow":false,"hasManuscriptDocX":true,"hasOptedInToPreprint":true,"hasPassedJournalQc":"","hasAnyPriority":false,"hideJournal":false,"highlight":"","institution":"","isAcceptedByJournal":true,"isAuthorSuppliedPdf":false,"isDeskRejected":"","isHiddenFromSearch":false,"isInQc":false,"isInWorkflow":false,"isPdf":false,"isPdfUpToDate":true,"isWithdrawnOrRetracted":false,"journal":{"display":true,"email":"[email protected]","identity":"adsorption","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":false,"externalIdentity":"adso","sideBox":"Learn more about [Adsorption](http://link.springer.com/journal/10450)","snPcode":"10450","submissionUrl":"https://submission.nature.com/new-submission/10450/3","title":"Adsorption","twitterHandle":"","acdcEnabled":true,"dfaEnabled":true,"editorialSystem":"em","reportingPortfolio":"Springer Hybrid","inReviewEnabled":true,"inReviewRevisionsEnabled":false},"keywords":"Al8P8 double nanoring, SF6 decomposition gases, Electrical conductivity, Charge decomposition analysis, DLPNO-CCSD(T)","lastPublishedDoi":"10.21203/rs.3.rs-4655932/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-4655932/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eThe efficacy of an Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e double nanoring as a sensor for sulfur hexafluoride (SF\u003csub\u003e6\u003c/sub\u003e) decomposition gases (H\u003csub\u003e2\u003c/sub\u003eS, HF, SO\u003csub\u003e2\u003c/sub\u003e, SO\u003csub\u003e2\u003c/sub\u003eF\u003csub\u003e2\u003c/sub\u003e, and SOF\u003csub\u003e2\u003c/sub\u003e) is investigated using density functional theory with the PBE0-D4 functional and def2-TZVP basis set. Additionally, highly accurate DLPNO-CCSD(T)/cc-pVTZ single-point energy calculations are employed to refine the interaction energies. Interaction energies ranging from \u0026minus;\u0026thinsp;43.31 to \u0026minus;\u0026thinsp;63.92 kJ mol\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e are reported, with H\u003csub\u003e2\u003c/sub\u003eS exhibiting the strongest adsorption. SO\u003csub\u003e2\u003c/sub\u003e adsorption induces the most significant change in the HOMO-LUMO gap, narrowing it to 1.34 eV from 3.18 eV, which suggests a substantial enhancement in electrical conductivity upon interaction. NCI analysis reveals a diverse range of interaction types, including hydrogen bonding and van der Waals interactions, contributing to the adsorption behavior. Rapid recovery times are observed, indicating the reusability of the sensor. The findings demonstrate that the Al\u003csub\u003e8\u003c/sub\u003eP\u003csub\u003e8\u003c/sub\u003e double nanoring shows promise as a sensitive, selective, and reusable sensor, particularly for SO\u003csub\u003e2\u003c/sub\u003e, with potential applications in industrial gas leak detection and environmental safety monitoring.\u003c/p\u003e","manuscriptTitle":"Al8P8 double nanoring as a high-performance sensor for SF6 decomposed gases: A DFT-D4 study","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2024-07-23 11:51:25","doi":"10.21203/rs.3.rs-4655932/v1","editorialEvents":[{"type":"communityComments","content":0},{"type":"decision","content":"Revision requested","date":"2024-11-05T16:49:26+00:00","index":"","fulltext":""},{"type":"editorInvitedReview","content":"","date":"2024-07-13T11:53:43+00:00","index":"hide","fulltext":""},{"type":"reviewerAgreed","content":"257890669681783205322265999421748739626","date":"2024-07-03T18:35:04+00:00","index":"hide","fulltext":""},{"type":"reviewersInvited","content":"","date":"2024-07-01T16:53:39+00:00","index":"","fulltext":""},{"type":"editorAssigned","content":"","date":"2024-07-01T16:52:14+00:00","index":"","fulltext":""},{"type":"checksComplete","content":"","date":"2024-07-01T08:12:56+00:00","index":"","fulltext":""},{"type":"submitted","content":"Adsorption","date":"2024-06-28T16:14:36+00:00","index":"","fulltext":""}],"status":"published","journal":{"display":true,"email":"[email protected]","identity":"adsorption","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":false,"externalIdentity":"adso","sideBox":"Learn more about [Adsorption](http://link.springer.com/journal/10450)","snPcode":"10450","submissionUrl":"https://submission.nature.com/new-submission/10450/3","title":"Adsorption","twitterHandle":"","acdcEnabled":true,"dfaEnabled":true,"editorialSystem":"em","reportingPortfolio":"Springer Hybrid","inReviewEnabled":true,"inReviewRevisionsEnabled":false}}],"origin":"","ownerIdentity":"4ee731f6-0a9d-4218-ad3b-97fa24856da2","owner":[],"postedDate":"July 23rd, 2024","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"published-in-journal","subjectAreas":[],"tags":[],"updatedAt":"2025-05-26T16:07:15+00:00","versionOfRecord":{"articleIdentity":"rs-4655932","link":"https://doi.org/10.1007/s10450-025-00636-1","journal":{"identity":"adsorption","isVorOnly":false,"title":"Adsorption"},"publishedOn":"2025-05-21 15:58:12","publishedOnDateReadable":"May 21st, 2025"},"versionCreatedAt":"2024-07-23 11:51:25","video":"","vorDoi":"10.1007/s10450-025-00636-1","vorDoiUrl":"https://doi.org/10.1007/s10450-025-00636-1","workflowStages":[]},"version":"v1","identity":"rs-4655932","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-4655932","identity":"rs-4655932","version":["v1"]},"buildId":"qtupq5eGEP_6zYnWcrvyt","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}