Enhancement of CO2 and CH4 Sensing Performance on Ni and Pt Doped BN: A First-Principles Study

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Hexagonal boron nitride (h-BN) is a promising sensor material, but pure BN exhibits poor sensing performance for CO 2 and CH 4 . Doping with metals is an effective method to enhance its sensing performance. In this study, the adsorption energy, charge transfer, differential charge density (DCD), density of states (DOS), partial density of states (PDOS), weak interactions, electronic localization function (ELF), and desorption time at different temperatures are calculated based on first-principles. The sensing performance of pure BN and Pt- and Ni-doped BN for CO 2 and CH 4 is evaluated from the perspectives of both adsorption performance and desorption time. The results show that pure BN is unlikely to adsorb CO 2 and CH 4 effectively, with adsorption energies of -0.201eV and − 0.127eV, respectively. After BN is doped with Pt and Ni atoms, the adsorption performance for CO 2 and CH 4 is increased by more than five times. Significant charge transfer and bonding interactions are observed during the adsorption process, exhibiting chemisorption. Moreover, Pt-BN exhibits ideal desorption times with CH 4 around 400K. The findings of this study provide a comprehensive theoretical foundation for the use of Pt\Ni-doped BN as greenhouse gas sensors, enabling accurate monitoring of greenhouse gases. First-principles BN Greenhouse gas adsorption Doping Sensing performance Figures Figure 1 Figure 2 Figure 3 Figure 4 Figure 5 Figure 6 Figure 7 Figure 8 Introduction With the rapid development of industry, the massive emissions of CO 2 and CH 4 have led to global warming, and the resulting greenhouse effect is increasingly impacting ecosystems and socioeconomic systems. The damage to human living environments and ecological surroundings is profound, making it one of the most serious issues humanity faces in the 21st century (Wang et al. 2022 ; Wu et al. 2022 ; Lv et al. 2022; Liu et al. 2018 ). In order to limit the emission of greenhouse gases, precise monitoring of emission sources has become a crucial mission (Dong et al. 2024 ). Currently, gas monitoring methods mainly rely on various sensors, two-dimensional (2D) materials have attracted a lot of attention due to their excellent conductivity and large surface-to-volume ratio (Zhang et al.2014; Cheng et al. 2014; Song et al. 2010 ). Hexagonal boron nitride (h-BN), a layered material also known as white graphene, exhibits high stability, resistance to oxidation, thermal shock, and chemical corrosion. Additionally, it possesses excellent thermal conductivity and superior electrical insulating properties, making it a valuable material for gas sensing applications (Lin et al. 2013 ). There is already sufficient research indicating that doping metal atoms into BN significantly enhances its adsorption and sensing capabilities for small molecules (Huang et al. 2019 ; Esrafili et al. 2019 ; Zhou et al. 2011 ; Zhang et al. 2017 ; Zhong et al. 2021 ). Kose et al. studied the adsorption nd sensing performance of Cu-modified boron nitride nanotube (BNNC) structures by first-principle calculation (Kose et al. 2024). It is found that H 2 exhibited potential for hydrogen storage in the Cu-BNNC structure. Ma et al. used Pd-doped h-BN monolayers to detect SF 6 decomposition gases, and excellent sensing performance for SOF 2 at room temperature is demonstrated (Ma et al. 2022 ). Wang et al. studied the effect of Al atom doping on CO 2 adsorption in BN is theoretically, it is found that the adsorption performance for CO 2 is significantly improved after doping, with an enhancement of 2.5 times (Wang et al. 2020 ). However, research on the sensing of greenhouse gases on metal-doped BN is still not sufficiently thorough. In order to expand the potential of greenhouse gas sensing materials, it is necessary to conduct more in-depth studies on the adsorption and sensing performance of metal-doped BN for greenhouse gases. Therefore, in this study, adsorption models of pure BN and BN doped with Pt and Ni for CO 2 and CH 4 are established. The adsorption energy, charge transfer, differential charge density (DCD), density of states (DOS), partial density of states (PDOS), weak interactions, electronic localization function (ELF), and desorption time at different temperatures for Pt\Ni-doped BN materials with respect to CO 2 and CH 4 are evaluated based on first-principles calculations. The effects of Pt and Ni doping on the adsorption and sensing performance of BN are further discussed to assess the feasibility of Pt/Ni-BN as a gas-sensitive material, provideing a theoretical basis for the application of Pt/Ni-BN as a gas sensor in various environmental conditions. Calculation methods Density Functional Theory (DFT) fundamentally addresses the problems of atomic and molecular motion and interactions (Wang et al. 2020 ). All the DFT optimizations and calculations in this study are performed using the DMol3 module within Materials Studio (Zhang et al. 2020 ). A monolayer BN unit cell containing 16 N atoms and 16 B atoms is constructed, with a vacuum layer of 15 Å in height to prevent periodic interactions between the BN crystals in the upper layers (Santos et al. 2023 ). The Perdew-Burke-Ernzerhof (PBE) functional within the Generalized Gradient Approximation (GGA) framework is selected to describe the electronic exchange-correlation interactions, and the Tkatchenko-Scheffler (TS) method is used to account for van der Waals interactions (Perdew et al. 1996 ; Silva et al. 2017 ; Marinescu et al. 1995; Grimme et al. 2006). The atomic treatment is performed using the semi-local pseudopotential (DSPP) method to simplify the optimization process. Convergence tests are conducted to determine that a 5×5×1 k-point mesh is used for geometric optimization. The convergence criteria are as follows: tolerance precision, maximum force, and maximum displacement are set to 10⁻⁵Ha, 0.002Ha/Å, and 0.005Å, respectively. The initial distances between all systems before adsorption are set to 2Å. The sensing performance between the gas and metal-doped BN is evaluated by exploring several parameters, including adsorption energy, charge transfer, DCD, DOS, PDOS, weak interactions, ELF, and desorption time at different temperatures (Tian et al. 2023 ; Lu et al. 2012). The adsorption energy of the gas adsorption process is used to evaluate the stability of the adsorption system. The larger the adsorption energy, the more stable the structure is, as shown in Eq. ( 1 ) (Abbasi et al. 2019; Abbasi et al. 2018): Where, E gas/BN , E gas and E BN represent the total energy of the system after gas adsorption, the energy of the adsorbent material BN, and the energy of the gas molecules, respectively. Binding energy ( E bind ) is used to evaluate the stability of the doped material and is calculated according to Eq. ( 2 ): Where E metal− BN , E metal and E BN represent the total energy of metal-doped BN, the energy of the metal atoms, and the energy of monolayer BN, respectively. The larger the absolute value, the more stable the material is, and the more likely it is to be synthesized in experiments (Li et al. 2021 ). Charge transfer is used to characterize the charge transfer that occurs during the gas-solid interface interaction (Abbasi et al. 2019). DCD is used to evaluate the charge transfer between molecules and to infer whether a chemical reaction occurs, the green region represents charge accumulation, while the blue region represents charge loss (Zhang et al. 2023 ). The calculation of DOS, PDOS, weak interaction forces, and ELF can further investigate the charge transfer trends as well as the strength and type of chemical bonds (Liu et al. 2024 ). Desorption time reflects the desorption ability after adsorption, and the calculation formula is shown in Eq. ( 3 ) (Tohidi et al. 2021 ; Wu et al. 2023 ): Where is the gas desorption time, in seconds. is a constant, 10 − 12 s −1 . K B is the Boltzmann constant, 8.62×10 − 5 eV/K. E ad represents the adsorption energy of the material for the target gas, in eV. Results and discussion Geometric properties and sensing performance of monolayer BN. In this study, the structures of CO 2 and CH 4 are first geometrically optimized, with the results shown in Fig. 1 (a) and (b). CO 2 exhibits a linear structure, with a C = O bond length of 1.178Å, while CH 4 adopts a tetrahedral structure, with a C-H bond length of 1.097Å, and displays high symmetry. The optimized monolayer BN structure is shown in Fig. 1 (c), where the B-N bond length is 1.444Å, which is consistent with previous calculation results (Deng et al. 2011 ). To analyze the adsorption properties of gases on BN, different initial configurations of gas molecules on the BN surface are considered. CO 2 presents two possible positional configurations, either parallel or perpendicular to the BN surface. Similarly, CH 4 also presents two positional configurations: one where the C-H bonds are vertically aligned with the BN surface, and the other where the plane formed by the three H atoms is parallel to the BN surface. The gas molecules are adsorbed at four distinct positions on the BN surface: Position I, above the N atom; Position II, above the hexagonal center; Position III, above the B atom; and Position IV, above the midpoint of the B-N bond. Therefore, in the calculations of gas molecule adsorption on monolayer BN, a total of 16 initial configurations are considered. After the interaction of monolayer BN with CO 2 and CH 4 , the molecular structures of the gases undergo almost no changes. The adsorption energies are − 0.201eV and − 0.127eV respectively. The distance between the O atom and the nearest B atom increased from 2.320Å to 3.357Å, while the distance between the H atoms and the N atoms increased by 0.705Å. The low adsorption energies and the increased interatomic distances indicate that the interaction between monolayer BN and CO 2 /CH 4 is very weak, primarily driven by van der Waals forces, which is characteristic of physical adsorption. This makes it difficult to achieve both adsorption and sensing of CO 2 and CH 4 using monolayer BN. Stability of the BN monolayer after doping with Pt, Ni To improve the adsorption of CO 2 and CH 4 on the BN monolayer, two dopant metals, Pt and Ni, are used, and four adsorption sites on the BN monolayer are considered to be doped, as shown in Fig. 1 (c). According to the calculation results in Table 1 , the of Pt and Ni atoms at different doping sites on the BN monolayer show that the adsorption energies of Pt and Ni are the largest when doped at site I on the BN monolayer, indicating that the structure is relatively more stable. In Fig. 3(b) and (d), the DCD characteristics of Pt and Ni doping are demonstrated, a clear charge accumulation phenomenon is observed between Pt, Ni and N atoms, indicating strong interactions that further affect the electronic distribution of surrounding atoms. In addition, Fig. 3(c) and (e) demonstrate the DOS and PDOS for different doping systems. The analysis reveals that the energy distribution of DOS changes significantly before and after Pt and Ni doping. In the Pt doped system, the 5s orbitals of the Pt atoms and the 2p orbitals of the nitrogen atoms have significant overlap near about − 5eV and 0eV, while in the Ni doped system, the overlap between the 3d orbitals of the Ni atoms and the 2p orbitals of the N atoms is even more drastic. These results indicate that Pt and Ni form a strong chemical bond when doped at the I position of BN indicating a high stability of the doped system. Table 1 of Pt and Ni atoms after doping at different doping sites on the BN monolayer Atom BN monolayer doping sites /eV Pt Ⅰ -1.613 Ⅱ -1.612 Ⅲ -1.609 Ⅳ -1.611 Ni Ⅰ -1.360 Ⅱ -0.961 Ⅲ -1.211 Ⅳ -1.316 Sensing performance of Pt, Ni doping for CO, CH The performance of the gas sensor includes adsorption and desorption properties. First, the different initial configurations of gas molecules are considered. For each gas, there are two possible configurations on the metal-doped BN surface. The adsorption performance of each adsorption system, the most stable adsorption system, and the corresponding differential charge densities are shown in Fig. 4 and Fig. 5. After the adsorption of Pt-BN with CH 4 , the C-H in CH 4 is elongated, and the H atom is gradually close to the Pt atom, and there is a charge transfer of 0.038e between CH 4 and Pt-BN, and from Fig. 5(b), we can see that there is an obvious charge aggregation phenomenon between the H atoms and the Pt atoms, which, in combination with its adsorption energy of -1.045eV, it indicates that there may be a chemical bond generated between Pt-BN and CH 4 , which is a chemical adsorption. The interaction between Ni-BN and CO 2 also causes the CO 2 molecule to undergo distortion, with the two C = O bond lengths increasing by 0.026Å and 0.094Å,, respectively, with a binding energy of -1.770eV, accompanied by a charge transfer of 0.166e, and the distance between the C atoms and Ni atoms is shortened to 1.857Å. The synthesis of Fig. 5(c) can be illustrated that the relationship between Ni-BN and CO 2 belongs to the chemical adsorption category. For the adsorption of CH 4 , Ni-BN and Pt-BN showed similar effects, both altered the molecular structure of CH 4 , which belongs to chemical adsorption. Table 2 Parameters of Pt, Ni doped BN before and after adsorption of gas molecules Gas Ead/eV Charge transfer/e Gas Distance/Å Distance/Å Pt-BN CO 2 -1.350 0.199 C = O: 1.200 C = O: 1.270 C-Pt: 2.016 N-Pt: 2.109 CH 4 -1.045 0.038 C-H: 1.199 H-Pt: 1.731 N-Pt: 2.100 Ni-BN CO 2 -1.770 0.166 C = O: 1.204 C = O: 1.272 C-Ni: 1.857 N-Ni: 1.939 CH 4 -1.210 0.087 C-H: 1.154 H-Ni: 1.697 N-Ni: 1.908 To further explain the adsorption mechanism, the DOS and PDOS of various adsorption systems are calculated, as shown in Fig. 6. Figure 6(a) displays the DOS of Pt-BN before and after adsorbing CO 2 and CH 4 . It can be observed that the DOS of Pt-BN changes significantly after adsorption, with new peaks generated around − 15eV, -8eV, and 5eV. From Fig. 6(b), it can be seen that in the CO 2 -Pt-BN adsorption system, there is strong hybridization between the outermost 2p orbitals of the C atoms and the outermost 6s orbitals of the Pt atoms in the range of -8eV to 0eV. A strong overlap also occurs around 5eV. This hybridization leads to the formation of new peaks in the DOS of the CO 2 -Pt-BN adsorption system and confirms the formation of the C-Pt bond as analyzed above. In the CH 4 -Pt-BN adsorption system, there is significant hybridization between the 1s orbital of the H atom and the 6s orbital of the Pt atom around − 15eV, -7eV, and 5eV. This also explains the formation of new peaks in the DOS of the CH 4 -Pt-BN adsorption system and confirms the presence of a new chemical bond between CH 4 and the Pt atoms. The DOS of Ni-BN before and after adsorbing CO 2 and CH 4 is shown in Fig. 6(d). The DOS of Ni-BN after adsorption also shows the formation of new peaks. Combined with the overlapping interactions shown in Fig. 6(e) and (f), this confirms that new chemical bonds have formed between CO 2 , CH 4 , and Ni-BN, consistent with the analysis above. To further understand the adsorption strength, the weak interaction force as well as the ELF for each adsorption system is shown in Fig. 7. In the weak interaction force, the region is blue in color as well as sign(λ 2 ) in the scatter plot is less than zero, which shows a stronger, attracting weak interaction and vice versa for repulsion. ELF is a three-dimensional real-space function with values ranging from 0 to 1. Higher values of ELF are surrounded by a region of isosurfaces in which the electrons are more domain-determined and less prone to transfer. From Fig. 7(a), it can be seen that there is a clear blue region between Pt atoms and C atoms as well as O atoms, where sign(λ 2 )ρ(a.u.) is less than 0 at the corresponding position, and the ELF between Pt and C reaches 0.564, which suggests the existence of weak interactions acting as attraction between Pt and CO 2 , and the formation of new chemical bonding bonds due to the charge transfers. Figure 7(b) shows that after CH 4 is adsorbed on Pt-BN, a blue region appears between the H atom in the stretched C-H bond and the Pt atom. The sign(λ 2 )ρ(a.u.) is also less than 0, and the ELF between Pt and the H atom reaches around 0.4. This indicates the presence of an attractive force between the two and the formation of a charge transfer bond. In Fig. 7(c), it can be seen that the C and O atoms in CO 2 have the same blue region between them and the Ni atoms, and their sign(λ 2 )ρ(a.u.) is less than 0. However, the ELF value for the electrons between the C and Ni atoms is slightly lower than that between the C and Pt atoms. This is because the amount of charge transfer in the CO 2 -Ni-BN adsorption system is smaller than in the CO 2 -Pt-BN system. Nevertheless, this difference does not affect the strong adsorption between CO 2 and Ni-BN. From Fig. 7(d), it can be seen that Ni atoms and two H atoms have blue region formation, and the corresponding position sign(λ 2 )ρ(a.u.) is less than 0. However, Ni attracts two H atoms at the same time, which leads to a lower ELF value, but the result also shows a stronger adsorption, which is consistent with the above analysis. Desorption capability is also a key performance characteristic of gas sensors. Generally, tronger adsorption and desorption capabilities lead to better sensor performance. However, if the material's adsorption capacity for the gas is too strong, it may make it difficult for the adsorbed gas to desorb from the material, thereby reducing the desorption capability and leading to a decrease in gas sensitivity. Therefore, balancing its adsorption and desorption capabilities benefits the application of this material in gas sensors. The desorption times of different gases at various temperatures are shown in Fig. 8 . The Pt-BN system exhibits the optimal desorption time for CH 4 between 400K and 500K. However, in the CO 2 -Pt-BN adsorption system, when the temperature increases to 500K, the desorption time is still 40.49 seconds. The desorption time between Ni-BN and CO 2 is even worse than that of Pt-BN, but when interacting with CH 4 at 500K, it shows an ideal desorption time. Therefore, Pt and Ni atom doping in BN can be utilized for the adsorption and sensing of different gases in various environments. Conclusion In this study, the adsorption energy, charge transfer, differential charge density, density of states, weak interaction forces, electronic localization function, and desorption times at different temperatures for CO 2 and CH 4 on Pt- and Ni-doped BN materials are calculated, based on first-principles calculations. The feasibility of Pt/Ni-BN as greenhouse gas sensors is further evaluated. The main conclusions are as follows: (1) When Pt and Ni are doped above the N atoms in monolayer BN, the binding energies are − 1.613eV and − 1.360eV, respectively, with charge transfers of 0.116e and 0.105e, exhibiting the most stable doping systems. (2) The adsorption performance of CO 2 on Pt- and Ni-doped BN is improved by 6.75 times and 8.85 times, respectively, compared to monolayer BN, and the adsorption performance of CH 4 is also increased by 8.23 times and 9.52 times. All chemical adsorption occurred during the adsorption process, showing excellent adsorption performance. (3) Due to the excessively high adsorption energy between Pt/Ni-BN and CO 2 , the temperature needs to be raised above 500K to achieve an appropriate desorption time, while the desorption times for both materials with CH 4 are relatively ideal. In summary, Pt- and Ni-doped BN exhibit excellent adsorption performance for both CO 2 and CH 4 . However, considering the magnitude of the adsorption energy, the desorption times for both materials with CH 4 are relatively ideal, demonstrating overall good sensing performance. Declarations Acknowledgement This research is supported by no foundation. C r edi t author statement Yingxiang Wang : Conceptualization, Formal analysis, Writing-original draft preparation, Supervision. Shuang Liao : Conceptualization, Software, Writing-review and editing. Junzhe Peng : Methodology. Benli Liu : Writing-review and editing, Data curation. Yingyu Wu : Writing-original draft preparation, Writing-review and editing. This manuscript describes original work and is not under consideration by any other journal. All authors approved the manuscript and this submission Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper. Data and code availability The data that support the findings of this study are available from the corresponding author upon reasonable request. Supplementary information : Not Applicable Ethical approval: Not Applicable References Abbasi A, Sardroodi J (2019) The adsorption of sulfur trioxide and ozone molecules onstanene nanosheets investigated by DFT: applications to gas sensor devices. Physica E: Low-dimensional Systems and Nanostructures, 108: 382-390. https://doi.org/10.1016/j.physe.2018.05.004 Abbasi A, Sardroodi J (2019) Adsorption of O 3 , SO 2 and SO 3 gas molecules on MoS 2 monolayers: a computational investigation. 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Phys. 109 (8): 084308. https://doi.org/10.1063/1.3569725 Cite Share Download PDF Status: Published Journal Publication published 09 Mar, 2026 Read the published version in Chemical Papers → Version 1 posted Reviewers agreed at journal 05 Dec, 2025 Reviewers invited by journal 26 Nov, 2025 Editor invited by journal 25 Nov, 2025 Editor assigned by journal 20 Nov, 2025 First submitted to journal 19 Nov, 2025 Editorial decision: Major revisions 06 Oct, 2025 You are reading this latest preprint version Research Square lets you share your work early, gain feedback from the community, and start making changes to your manuscript prior to peer review in a journal. As a division of Research Square Company, we’re committed to making research communication faster, fairer, and more useful. We do this by developing innovative software and high quality services for the global research community. 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(b) CH\u003csub\u003e4\u003c/sub\u003e. (c) Primary BN structure.\u003c/p\u003e","description":"","filename":"1.jpg","url":"https://assets-eu.researchsquare.com/files/rs-6685425/v1/48338f9e4a58435629cb569f.jpg"},{"id":97142957,"identity":"3cd7840a-c253-473a-a794-dcb8ddc8ab6d","added_by":"auto","created_at":"2025-12-01 10:08:09","extension":"jpg","order_by":2,"title":"Figure 2","display":"","copyAsset":false,"role":"figure","size":69418,"visible":true,"origin":"","legend":"\u003cp\u003e(a) Primary monolayer BN after adsorption with CO\u003csub\u003e2\u003c/sub\u003e. (b) Primary monolayer BN after adsorption with CH\u003csub\u003e4.\u003c/sub\u003e\u003c/p\u003e","description":"","filename":"2.jpg","url":"https://assets-eu.researchsquare.com/files/rs-6685425/v1/6d24d03afe7e42796153ce54.jpg"},{"id":97128819,"identity":"b25dc786-7b2e-4275-849c-19ae4b6fd315","added_by":"auto","created_at":"2025-12-01 08:37:03","extension":"jpg","order_by":3,"title":"Figure 3","display":"","copyAsset":false,"role":"figure","size":109511,"visible":true,"origin":"","legend":"\u003cp\u003e(a) The most stable Pt-BN with DCD. (b) DOS analysis of the most stable Pt-BN. (c) The most stable Ni-BN with DCD. (d) DOS analysis of the most stable Ni-BN.\u003c/p\u003e","description":"","filename":"3.jpg","url":"https://assets-eu.researchsquare.com/files/rs-6685425/v1/de8a55dce06c2d3cbf706894.jpg"},{"id":97128830,"identity":"124077f2-e98f-48bc-bf7b-5e79241a158d","added_by":"auto","created_at":"2025-12-01 08:37:03","extension":"jpg","order_by":4,"title":"Figure 4","display":"","copyAsset":false,"role":"figure","size":104842,"visible":true,"origin":"","legend":"\u003cp\u003eThe most stable adsorption systems of Pt and Ni doped BN with CO\u003csub\u003e2\u003c/sub\u003e and CH\u003csub\u003e4\u003c/sub\u003e. (a) Pt-BN with CO\u003csub\u003e2\u003c/sub\u003e. (b) Ni-BN with CH\u003csub\u003e4\u003c/sub\u003e. (c) Ni-BN with CO\u003csub\u003e2\u003c/sub\u003e. (d) Ni-BN with CH\u003csub\u003e4\u003c/sub\u003e.\u003c/p\u003e","description":"","filename":"4.jpg","url":"https://assets-eu.researchsquare.com/files/rs-6685425/v1/a85f9bbca8ec1c734b826f20.jpg"},{"id":97249087,"identity":"c0382342-d5c2-44d5-bc7d-2156ffb3055f","added_by":"auto","created_at":"2025-12-02 13:10:17","extension":"jpg","order_by":5,"title":"Figure 5","display":"","copyAsset":false,"role":"figure","size":112656,"visible":true,"origin":"","legend":"\u003cp\u003eDCD isosurfaces of Pt- and Ni-doped BN with CO\u003csub\u003e2\u003c/sub\u003e and CH\u003csub\u003e4\u003c/sub\u003e. (a) Pt-BN with CO\u003csub\u003e2\u003c/sub\u003e. (b) Pt-BN with CH\u003csub\u003e4\u003c/sub\u003e. (c) Ni-BN with CO\u003csub\u003e2\u003c/sub\u003e. (d) Ni-BN with CH\u003csub\u003e4\u003c/sub\u003e.\u003c/p\u003e","description":"","filename":"5.jpg","url":"https://assets-eu.researchsquare.com/files/rs-6685425/v1/95cde66e6cf4978122fc3fab.jpg"},{"id":97128823,"identity":"bdc09cc7-6ff1-4bab-8064-ab3b6839391b","added_by":"auto","created_at":"2025-12-01 08:37:03","extension":"jpg","order_by":6,"title":"Figure 6","display":"","copyAsset":false,"role":"figure","size":100392,"visible":true,"origin":"","legend":"\u003cp\u003eDOS and PDOS of Pt and Ni doped BN with CO\u003csub\u003e2\u003c/sub\u003e and CH\u003csub\u003e4\u003c/sub\u003e. (a) DOS of Pt-BN with CO\u003csub\u003e2\u003c/sub\u003e and CH\u003csub\u003e4\u003c/sub\u003e. (b) PDOS of Pt-BN with CO\u003csub\u003e2\u003c/sub\u003e. (c) PDOS of Pt-BN with CH\u003csub\u003e4\u003c/sub\u003e. (d) DOS of Ni-BN with CO\u003csub\u003e2\u003c/sub\u003e and CH\u003csub\u003e4\u003c/sub\u003e. (e) PDOS of Ni-BN with CO\u003csub\u003e2\u003c/sub\u003e. (f) PDOS of Ni-BN with CH\u003csub\u003e4\u003c/sub\u003e.\u003c/p\u003e","description":"","filename":"6.jpg","url":"https://assets-eu.researchsquare.com/files/rs-6685425/v1/452df4f44f57e29e9b90682d.jpg"},{"id":97142649,"identity":"fa637d64-ed93-4a3b-92ef-51455c0ce9ee","added_by":"auto","created_at":"2025-12-01 10:07:48","extension":"jpg","order_by":7,"title":"Figure 7","display":"","copyAsset":false,"role":"figure","size":150805,"visible":true,"origin":"","legend":"\u003cp\u003eWeak interaction forces, scatter plots, and ELF of Pt- and Ni-doped BN with CO\u003csub\u003e2\u003c/sub\u003e and CH\u003csub\u003e4\u003c/sub\u003e. (a) Pt-BN with CO\u003csub\u003e2\u003c/sub\u003e. (b) Pt-BN with CH\u003csub\u003e4\u003c/sub\u003e. (c) Ni-BN with CO\u003csub\u003e2\u003c/sub\u003e. (d) Ni-BN with CH\u003csub\u003e4\u003c/sub\u003e.\u003c/p\u003e","description":"","filename":"7.jpg","url":"https://assets-eu.researchsquare.com/files/rs-6685425/v1/c13743da9f5493d5829250fa.jpg"},{"id":97128820,"identity":"998d3840-84f6-4d37-9805-f5fc6b3dd686","added_by":"auto","created_at":"2025-12-01 08:37:03","extension":"jpg","order_by":8,"title":"Figure 8","display":"","copyAsset":false,"role":"figure","size":55746,"visible":true,"origin":"","legend":"\u003cp\u003eDesorption time of Pt, Ni doped BN with CO\u003csub\u003e2\u003c/sub\u003e, CH\u003csub\u003e4\u003c/sub\u003e\u003c/p\u003e","description":"","filename":"8.jpg","url":"https://assets-eu.researchsquare.com/files/rs-6685425/v1/0f80da0c06eb7d22b146f5e3.jpg"},{"id":104739440,"identity":"50068e92-921d-4d8d-a6e1-4db80f747385","added_by":"auto","created_at":"2026-03-16 16:06:53","extension":"pdf","order_by":0,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":1354856,"visible":true,"origin":"","legend":"","description":"","filename":"manuscript.pdf","url":"https://assets-eu.researchsquare.com/files/rs-6685425/v1/7e6d7ab3-0db3-4e3e-80cd-ca607f74857b.pdf"}],"financialInterests":"","formattedTitle":"Enhancement of CO2 and CH4 Sensing Performance on Ni and Pt Doped BN: A First-Principles Study","fulltext":[{"header":"Introduction","content":"\u003cp\u003eWith the rapid development of industry, the massive emissions of CO\u003csub\u003e2\u003c/sub\u003e and CH\u003csub\u003e4\u003c/sub\u003e have led to global warming, and the resulting greenhouse effect is increasingly impacting ecosystems and socioeconomic systems. The damage to human living environments and ecological surroundings is profound, making it one of the most serious issues humanity faces in the 21st century (Wang et al. \u003cspan citationid=\"CR27\" class=\"CitationRef\"\u003e2022\u003c/span\u003e; Wu et al. \u003cspan citationid=\"CR29\" class=\"CitationRef\"\u003e2022\u003c/span\u003e; Lv et al. 2022; Liu et al. \u003cspan citationid=\"CR14\" class=\"CitationRef\"\u003e2018\u003c/span\u003e). In order to limit the emission of greenhouse gases, precise monitoring of emission sources has become a crucial mission (Dong et al. \u003cspan citationid=\"CR5\" class=\"CitationRef\"\u003e2024\u003c/span\u003e).\u003c/p\u003e\u003cp\u003eCurrently, gas monitoring methods mainly rely on various sensors, two-dimensional (2D) materials have attracted a lot of attention due to their excellent conductivity and large surface-to-volume ratio (Zhang et al.2014; Cheng et al. 2014; Song et al. \u003cspan citationid=\"CR22\" class=\"CitationRef\"\u003e2010\u003c/span\u003e). Hexagonal boron nitride (h-BN), a layered material also known as white graphene, exhibits high stability, resistance to oxidation, thermal shock, and chemical corrosion. Additionally, it possesses excellent thermal conductivity and superior electrical insulating properties, making it a valuable material for gas sensing applications (Lin et al. \u003cspan citationid=\"CR12\" class=\"CitationRef\"\u003e2013\u003c/span\u003e). There is already sufficient research indicating that doping metal atoms into BN significantly enhances its adsorption and sensing capabilities for small molecules (Huang et al. \u003cspan citationid=\"CR9\" class=\"CitationRef\"\u003e2019\u003c/span\u003e; Esrafili et al. \u003cspan citationid=\"CR7\" class=\"CitationRef\"\u003e2019\u003c/span\u003e; Zhou et al. \u003cspan citationid=\"CR35\" class=\"CitationRef\"\u003e2011\u003c/span\u003e; Zhang et al. \u003cspan citationid=\"CR31\" class=\"CitationRef\"\u003e2017\u003c/span\u003e; Zhong et al. \u003cspan citationid=\"CR34\" class=\"CitationRef\"\u003e2021\u003c/span\u003e). Kose et al. studied the adsorption nd sensing performance of Cu-modified boron nitride nanotube (BNNC) structures by first-principle calculation (Kose et al. 2024). It is found that H\u003csub\u003e2\u003c/sub\u003e exhibited potential for hydrogen storage in the Cu-BNNC structure. Ma et al. used Pd-doped h-BN monolayers to detect SF\u003csub\u003e6\u003c/sub\u003e decomposition gases, and excellent sensing performance for SOF\u003csub\u003e2\u003c/sub\u003e at room temperature is demonstrated (Ma et al. \u003cspan citationid=\"CR17\" class=\"CitationRef\"\u003e2022\u003c/span\u003e). Wang et al. studied the effect of Al atom doping on CO\u003csub\u003e2\u003c/sub\u003e adsorption in BN is theoretically, it is found that the adsorption performance for CO\u003csub\u003e2\u003c/sub\u003e is significantly improved after doping, with an enhancement of 2.5 times (Wang et al. \u003cspan citationid=\"CR26\" class=\"CitationRef\"\u003e2020\u003c/span\u003e). However, research on the sensing of greenhouse gases on metal-doped BN is still not sufficiently thorough. In order to expand the potential of greenhouse gas sensing materials, it is necessary to conduct more in-depth studies on the adsorption and sensing performance of metal-doped BN for greenhouse gases.\u003c/p\u003e\u003cp\u003eTherefore, in this study, adsorption models of pure BN and BN doped with Pt and Ni for CO\u003csub\u003e2\u003c/sub\u003e and CH\u003csub\u003e4\u003c/sub\u003e are established. The adsorption energy, charge transfer, differential charge density (DCD), density of states (DOS), partial density of states (PDOS), weak interactions, electronic localization function (ELF), and desorption time at different temperatures for Pt\\Ni-doped BN materials with respect to CO\u003csub\u003e2\u003c/sub\u003e and CH\u003csub\u003e4\u003c/sub\u003e are evaluated based on first-principles calculations. The effects of Pt and Ni doping on the adsorption and sensing performance of BN are further discussed to assess the feasibility of Pt/Ni-BN as a gas-sensitive material, provideing a theoretical basis for the application of Pt/Ni-BN as a gas sensor in various environmental conditions.\u003c/p\u003e"},{"header":"Calculation methods","content":"\u003cp\u003eDensity Functional Theory (DFT) fundamentally addresses the problems of atomic and molecular motion and interactions (Wang et al. \u003cspan citationid=\"CR26\" class=\"CitationRef\"\u003e2020\u003c/span\u003e). All the DFT optimizations and calculations in this study are performed using the DMol3 module within Materials Studio (Zhang et al. \u003cspan citationid=\"CR32\" class=\"CitationRef\"\u003e2020\u003c/span\u003e). A monolayer BN unit cell containing 16 N atoms and 16 B atoms is constructed, with a vacuum layer of 15 \u0026Aring; in height to prevent periodic interactions between the BN crystals in the upper layers (Santos et al. \u003cspan citationid=\"CR20\" class=\"CitationRef\"\u003e2023\u003c/span\u003e). The Perdew-Burke-Ernzerhof (PBE) functional within the Generalized Gradient Approximation (GGA) framework is selected to describe the electronic exchange-correlation interactions, and the Tkatchenko-Scheffler (TS) method is used to account for van der Waals interactions (Perdew et al. \u003cspan citationid=\"CR19\" class=\"CitationRef\"\u003e1996\u003c/span\u003e; Silva et al. \u003cspan citationid=\"CR21\" class=\"CitationRef\"\u003e2017\u003c/span\u003e; Marinescu et al. 1995; Grimme et al. 2006). The atomic treatment is performed using the semi-local pseudopotential (DSPP) method to simplify the optimization process. Convergence tests are conducted to determine that a 5\u0026times;5\u0026times;1 k-point mesh is used for geometric optimization. The convergence criteria are as follows: tolerance precision, maximum force, and maximum displacement are set to 10⁻⁵Ha, 0.002Ha/\u0026Aring;, and 0.005\u0026Aring;, respectively. The initial distances between all systems before adsorption are set to 2\u0026Aring;.\u003c/p\u003e\u003cp\u003eThe sensing performance between the gas and metal-doped BN is evaluated by exploring several parameters, including adsorption energy, charge transfer, DCD, DOS, PDOS, weak interactions, ELF, and desorption time at different temperatures (Tian et al. \u003cspan citationid=\"CR23\" class=\"CitationRef\"\u003e2023\u003c/span\u003e; Lu et al. 2012).\u003c/p\u003e\u003cp\u003eThe adsorption energy of the gas adsorption process is used to evaluate the stability of the adsorption system. The larger the adsorption energy, the more stable the structure is, as shown in Eq.\u0026nbsp;(\u003cspan refid=\"Equ1\" class=\"InternalRef\"\u003e1\u003c/span\u003e) (Abbasi et al. 2019; Abbasi et al. 2018):\u003c/p\u003e\u003cp\u003e\u003cimg src=\"data:image/png;base64,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\" width=\"511\" height=\"58\"\u003e\u003c/p\u003e\u003cp\u003eWhere, \u003cem\u003eE\u003c/em\u003e\u003csub\u003e\u003cem\u003egas/BN\u003c/em\u003e\u003c/sub\u003e, \u003cem\u003eE\u003c/em\u003e\u003csub\u003e\u003cem\u003egas\u003c/em\u003e\u003c/sub\u003e and \u003cem\u003eE\u003c/em\u003e\u003csub\u003e\u003cem\u003eBN\u003c/em\u003e\u003c/sub\u003e represent the total energy of the system after gas adsorption, the energy of the adsorbent material BN, and the energy of the gas molecules, respectively.\u003c/p\u003e\u003cp\u003eBinding energy (\u003cem\u003eE\u003c/em\u003e\u003csub\u003e\u003cem\u003ebind\u003c/em\u003e\u003c/sub\u003e) is used to evaluate the stability of the doped material and is calculated according to Eq.\u0026nbsp;(\u003cspan refid=\"Equ2\" class=\"InternalRef\"\u003e2\u003c/span\u003e):\u003c/p\u003e\u003cp\u003e\u003cimg src=\"data:image/png;base64,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\" width=\"541\" height=\"55\"\u003e\u003c/p\u003e\u003cp\u003eWhere \u003cem\u003eE\u003c/em\u003e\u003csub\u003emetal\u0026minus;\u003cem\u003eBN\u003c/em\u003e\u003c/sub\u003e, \u003cem\u003eE\u003c/em\u003e\u003csub\u003emetal\u003c/sub\u003e and \u003cem\u003eE\u003c/em\u003e\u003csub\u003e\u003cem\u003eBN\u003c/em\u003e\u003c/sub\u003e represent the total energy of metal-doped BN, the energy of the metal atoms, and the energy of monolayer BN, respectively. The larger the absolute value, the more stable the material is, and the more likely it is to be synthesized in experiments (Li et al. \u003cspan citationid=\"CR11\" class=\"CitationRef\"\u003e2021\u003c/span\u003e).\u003c/p\u003e\u003cp\u003eCharge transfer is used to characterize the charge transfer that occurs during the gas-solid interface interaction (Abbasi et al. 2019). DCD is used to evaluate the charge transfer between molecules and to infer whether a chemical reaction occurs, the green region represents charge accumulation, while the blue region represents charge loss (Zhang et al. \u003cspan citationid=\"CR33\" class=\"CitationRef\"\u003e2023\u003c/span\u003e). The calculation of DOS, PDOS, weak interaction forces, and ELF can further investigate the charge transfer trends as well as the strength and type of chemical bonds (Liu et al. \u003cspan citationid=\"CR13\" class=\"CitationRef\"\u003e2024\u003c/span\u003e).\u003c/p\u003e\u003cp\u003eDesorption time reflects the desorption ability after adsorption, and the calculation formula is shown in Eq.\u0026nbsp;(\u003cspan refid=\"Equ3\" class=\"InternalRef\"\u003e3\u003c/span\u003e) (Tohidi et al. \u003cspan citationid=\"CR24\" class=\"CitationRef\"\u003e2021\u003c/span\u003e; Wu et al. \u003cspan citationid=\"CR28\" class=\"CitationRef\"\u003e2023\u003c/span\u003e):\u003c/p\u003e\u003cp\u003e\u003cimg src=\"data:image/png;base64,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\" width=\"495\" height=\"75\"\u003e\u003c/p\u003e\u003cp\u003eWhere \u003cspan class=\"InlineEquation\"\u003e\u003c/span\u003e is the gas desorption time, in seconds. \u003cspan class=\"InlineEquation\"\u003e\u003c/span\u003eis a constant, 10\u003csup\u003e\u0026minus;\u0026thinsp;12\u003c/sup\u003es\u003csup\u003e\u0026minus;1\u003c/sup\u003e. \u003cem\u003eK\u003c/em\u003e\u003csub\u003e\u003cem\u003eB\u003c/em\u003e\u003c/sub\u003e is the Boltzmann constant, 8.62\u0026times;10\u003csup\u003e\u0026minus;\u0026thinsp;5\u003c/sup\u003eeV/K. \u003cem\u003eE\u003c/em\u003e\u003csub\u003ead\u003c/sub\u003e represents the adsorption energy of the material for the target gas, in eV.\u003c/p\u003e"},{"header":"Results and discussion","content":"\u003cp\u003e\u003cem\u003eGeometric properties and sensing performance of monolayer BN.\u003c/em\u003e\u003c/p\u003e\u003cp\u003eIn this study, the structures of CO\u003csub\u003e2\u003c/sub\u003e and CH\u003csub\u003e4\u003c/sub\u003e are first geometrically optimized, with the results shown in Fig.\u0026nbsp;\u003cspan refid=\"Fig1\" class=\"InternalRef\"\u003e1\u003c/span\u003e(a) and (b). CO\u003csub\u003e2\u003c/sub\u003e exhibits a linear structure, with a C\u0026thinsp;=\u0026thinsp;O bond length of 1.178\u0026Aring;, while CH\u003csub\u003e4\u003c/sub\u003e adopts a tetrahedral structure, with a C-H bond length of 1.097\u0026Aring;, and displays high symmetry. The optimized monolayer BN structure is shown in Fig.\u0026nbsp;\u003cspan refid=\"Fig1\" class=\"InternalRef\"\u003e1\u003c/span\u003e(c), where the B-N bond length is 1.444\u0026Aring;, which is consistent with previous calculation results (Deng et al. \u003cspan citationid=\"CR6\" class=\"CitationRef\"\u003e2011\u003c/span\u003e).\u003c/p\u003e\u003cp\u003eTo analyze the adsorption properties of gases on BN, different initial configurations of gas molecules on the BN surface are considered. CO\u003csub\u003e2\u003c/sub\u003e presents two possible positional configurations, either parallel or perpendicular to the BN surface. Similarly, CH\u003csub\u003e4\u003c/sub\u003e also presents two positional configurations: one where the C-H bonds are vertically aligned with the BN surface, and the other where the plane formed by the three H atoms is parallel to the BN surface. The gas molecules are adsorbed at four distinct positions on the BN surface: Position I, above the N atom; Position II, above the hexagonal center; Position III, above the B atom; and Position IV, above the midpoint of the B-N bond. Therefore, in the calculations of gas molecule adsorption on monolayer BN, a total of 16 initial configurations are considered.\u003c/p\u003e\u003cp\u003eAfter the interaction of monolayer BN with CO\u003csub\u003e2\u003c/sub\u003e and CH\u003csub\u003e4\u003c/sub\u003e, the molecular structures of the gases undergo almost no changes. The adsorption energies are \u0026minus;\u0026thinsp;0.201eV and \u0026minus;\u0026thinsp;0.127eV respectively. The distance between the O atom and the nearest B atom increased from 2.320\u0026Aring; to 3.357\u0026Aring;, while the distance between the H atoms and the N atoms increased by 0.705\u0026Aring;. The low adsorption energies and the increased interatomic distances indicate that the interaction between monolayer BN and CO\u003csub\u003e2\u003c/sub\u003e/CH\u003csub\u003e4\u003c/sub\u003e is very weak, primarily driven by van der Waals forces, which is characteristic of physical adsorption. This makes it difficult to achieve both adsorption and sensing of CO\u003csub\u003e2\u003c/sub\u003e and CH\u003csub\u003e4\u003c/sub\u003e using monolayer BN.\u003c/p\u003e\n\u003ch3\u003eStability of the BN monolayer after doping with Pt, Ni\u003c/h3\u003e\n\u003cp\u003eTo improve the adsorption of CO\u003csub\u003e2\u003c/sub\u003e and CH\u003csub\u003e4\u003c/sub\u003e on the BN monolayer, two dopant metals, Pt and Ni, are used, and four adsorption sites on the BN monolayer are considered to be doped, as shown in Fig.\u0026nbsp;\u003cspan refid=\"Fig1\" class=\"InternalRef\"\u003e1\u003c/span\u003e(c).\u003c/p\u003e\u003cp\u003eAccording to the calculation results in Table\u0026nbsp;\u003cspan refid=\"Tab1\" class=\"InternalRef\"\u003e1\u003c/span\u003e, the \u003cspan class=\"InlineEquation\"\u003e\u003c/span\u003eof Pt and Ni atoms at different doping sites on the BN monolayer show that the adsorption energies of Pt and Ni are the largest when doped at site I on the BN monolayer, indicating that the structure is relatively more stable. In Fig.\u0026nbsp;3(b) and (d), the DCD characteristics of Pt and Ni doping are demonstrated, a clear charge accumulation phenomenon is observed between Pt, Ni and N atoms, indicating strong interactions that further affect the electronic distribution of surrounding atoms. In addition, Fig.\u0026nbsp;3(c) and (e) demonstrate the DOS and PDOS for different doping systems. The analysis reveals that the energy distribution of DOS changes significantly before and after Pt and Ni doping. In the Pt doped system, the 5s orbitals of the Pt atoms and the 2p orbitals of the nitrogen atoms have significant overlap near about \u0026minus;\u0026thinsp;5eV and 0eV, while in the Ni doped system, the overlap between the 3d orbitals of the Ni atoms and the 2p orbitals of the N atoms is even more drastic. These results indicate that Pt and Ni form a strong chemical bond when doped at the I position of BN indicating a high stability of the doped system.\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\u003e\u003cspan class=\"InlineEquation\"\u003e\u003c/span\u003eof Pt and Ni atoms after doping at different doping sites on the BN monolayer\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=\"left\" class=\"colspec\" colname=\"c2\" colnum=\"2\"\u003e\u003c/div\u003e\u003cdiv align=\"left\" class=\"colspec\" colname=\"c3\" colnum=\"3\"\u003e\u003c/div\u003e\u003cthead\u003e\u003ctr\u003e\u003cth align=\"left\" colname=\"c1\"\u003e\u003cp\u003eAtom\u003c/p\u003e\u003c/th\u003e\u003cth align=\"left\" colname=\"c2\"\u003e\u003cp\u003eBN monolayer doping sites\u003c/p\u003e\u003c/th\u003e\u003cth align=\"left\" colname=\"c3\"\u003e\u003cp\u003e\u003cspan class=\"InlineEquation\"\u003e\u003c/span\u003e/eV\u003c/p\u003e\u003c/th\u003e\u003c/tr\u003e\u003c/thead\u003e\u003ctbody\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\" morerows=\"3\" rowspan=\"4\"\u003e\u003cp\u003ePt\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c2\"\u003e\u003cp\u003eⅠ\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c3\"\u003e\u003cp\u003e-1.613\u003c/p\u003e\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c2\"\u003e\u003cp\u003eⅡ\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c3\"\u003e\u003cp\u003e-1.612\u003c/p\u003e\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c2\"\u003e\u003cp\u003eⅢ\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c3\"\u003e\u003cp\u003e-1.609\u003c/p\u003e\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c2\"\u003e\u003cp\u003eⅣ\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c3\"\u003e\u003cp\u003e-1.611\u003c/p\u003e\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\" morerows=\"3\" rowspan=\"4\"\u003e\u003cp\u003eNi\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c2\"\u003e\u003cp\u003eⅠ\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c3\"\u003e\u003cp\u003e-1.360\u003c/p\u003e\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c2\"\u003e\u003cp\u003eⅡ\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c3\"\u003e\u003cp\u003e-0.961\u003c/p\u003e\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c2\"\u003e\u003cp\u003eⅢ\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c3\"\u003e\u003cp\u003e-1.211\u003c/p\u003e\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c2\"\u003e\u003cp\u003eⅣ\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c3\"\u003e\u003cp\u003e-1.316\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\u003e\u003c/p\u003e\n\u003ch3\u003eSensing performance of Pt, Ni doping for CO, CH\u003c/h3\u003e\n\u003cp\u003eThe performance of the gas sensor includes adsorption and desorption properties. First, the different initial configurations of gas molecules are considered. For each gas, there are two possible configurations on the metal-doped BN surface. The adsorption performance of each adsorption system, the most stable adsorption system, and the corresponding differential charge densities are shown in Fig.\u0026nbsp;4 and Fig.\u0026nbsp;5. After the adsorption of Pt-BN with CH\u003csub\u003e4\u003c/sub\u003e, the C-H in CH\u003csub\u003e4\u003c/sub\u003e is elongated, and the H atom is gradually close to the Pt atom, and there is a charge transfer of 0.038e between CH\u003csub\u003e4\u003c/sub\u003e and Pt-BN, and from Fig.\u0026nbsp;5(b), we can see that there is an obvious charge aggregation phenomenon between the H atoms and the Pt atoms, which, in combination with its adsorption energy of -1.045eV, it indicates that there may be a chemical bond generated between Pt-BN and CH\u003csub\u003e4\u003c/sub\u003e, which is a chemical adsorption. The interaction between Ni-BN and CO\u003csub\u003e2\u003c/sub\u003e also causes the CO\u003csub\u003e2\u003c/sub\u003e molecule to undergo distortion, with the two C\u0026thinsp;=\u0026thinsp;O bond lengths increasing by 0.026\u0026Aring; and 0.094\u0026Aring;,, respectively, with a binding energy of -1.770eV, accompanied by a charge transfer of 0.166e, and the distance between the C atoms and Ni atoms is shortened to 1.857\u0026Aring;. The synthesis of Fig.\u0026nbsp;5(c) can be illustrated that the relationship between Ni-BN and CO\u003csub\u003e2\u003c/sub\u003e belongs to the chemical adsorption category. For the adsorption of CH\u003csub\u003e4\u003c/sub\u003e, Ni-BN and Pt-BN showed similar effects, both altered the molecular structure of CH\u003csub\u003e4\u003c/sub\u003e, which belongs to chemical adsorption.\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\u003eParameters of Pt, Ni doped BN before and after adsorption of gas molecules\u003c/p\u003e\u003c/div\u003e\u003c/caption\u003e\u003ccolgroup cols=\"6\"\u003e\u003cdiv align=\"left\" class=\"colspec\" colname=\"c1\" colnum=\"1\"\u003e\u003c/div\u003e\u003cdiv align=\"left\" 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\u003cdiv align=\"left\" class=\"colspec\" colname=\"c5\" colnum=\"5\"\u003e\u003c/div\u003e\u003cdiv align=\"left\" class=\"colspec\" colname=\"c6\" colnum=\"6\"\u003e\u003c/div\u003e\u003cthead\u003e\u003ctr\u003e\u003cth align=\"left\" colname=\"c1\"\u003e\u0026nbsp;\u003c/th\u003e\u003cth align=\"left\" colname=\"c2\"\u003e\u003cp\u003eGas\u003c/p\u003e\u003c/th\u003e\u003cth align=\"left\" colname=\"c3\"\u003e\u003cp\u003eEad/eV\u003c/p\u003e\u003c/th\u003e\u003cth align=\"left\" colname=\"c4\"\u003e\u003cp\u003eCharge transfer/e\u003c/p\u003e\u003c/th\u003e\u003cth align=\"left\" colname=\"c5\"\u003e\u003cp\u003eGas Distance/\u0026Aring;\u003c/p\u003e\u003c/th\u003e\u003cth align=\"left\" colname=\"c6\"\u003e\u003cp\u003eDistance/\u0026Aring;\u003c/p\u003e\u003c/th\u003e\u003c/tr\u003e\u003c/thead\u003e\u003ctbody\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\" morerows=\"1\" rowspan=\"2\"\u003e\u003cp\u003ePt-BN\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c2\"\u003e\u003cp\u003eCO\u003csub\u003e2\u003c/sub\u003e\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c3\"\u003e\u003cp\u003e-1.350\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c4\"\u003e\u003cp\u003e0.199\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u003cp\u003eC\u0026thinsp;=\u0026thinsp;O: 1.200\u003c/p\u003e\u003cp\u003eC\u0026thinsp;=\u0026thinsp;O: 1.270\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c6\"\u003e\u003cp\u003eC-Pt: 2.016\u003c/p\u003e\u003cp\u003eN-Pt: 2.109\u003c/p\u003e\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c2\"\u003e\u003cp\u003eCH\u003csub\u003e4\u003c/sub\u003e\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c3\"\u003e\u003cp\u003e-1.045\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c4\"\u003e\u003cp\u003e0.038\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u003cp\u003eC-H: 1.199\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c6\"\u003e\u003cp\u003eH-Pt: 1.731\u003c/p\u003e\u003cp\u003eN-Pt: 2.100\u003c/p\u003e\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\" morerows=\"1\" rowspan=\"2\"\u003e\u003cp\u003eNi-BN\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c2\"\u003e\u003cp\u003eCO\u003csub\u003e2\u003c/sub\u003e\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c3\"\u003e\u003cp\u003e-1.770\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c4\"\u003e\u003cp\u003e0.166\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u003cp\u003eC\u0026thinsp;=\u0026thinsp;O: 1.204\u003c/p\u003e\u003cp\u003eC\u0026thinsp;=\u0026thinsp;O: 1.272\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c6\"\u003e\u003cp\u003eC-Ni: 1.857\u003c/p\u003e\u003cp\u003eN-Ni: 1.939\u003c/p\u003e\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c2\"\u003e\u003cp\u003eCH\u003csub\u003e4\u003c/sub\u003e\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c3\"\u003e\u003cp\u003e-1.210\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c4\"\u003e\u003cp\u003e0.087\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u003cp\u003eC-H: 1.154\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c6\"\u003e\u003cp\u003eH-Ni: 1.697\u003c/p\u003e\u003cp\u003eN-Ni: 1.908\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\u003eTo further explain the adsorption mechanism, the DOS and PDOS of various adsorption systems are calculated, as shown in Fig.\u0026nbsp;6. Figure\u0026nbsp;6(a) displays the DOS of Pt-BN before and after adsorbing CO\u003csub\u003e2\u003c/sub\u003e and CH\u003csub\u003e4\u003c/sub\u003e. It can be observed that the DOS of Pt-BN changes significantly after adsorption, with new peaks generated around \u0026minus;\u0026thinsp;15eV, -8eV, and 5eV. From Fig.\u0026nbsp;6(b), it can be seen that in the CO\u003csub\u003e2\u003c/sub\u003e-Pt-BN adsorption system, there is strong hybridization between the outermost 2p orbitals of the C atoms and the outermost 6s orbitals of the Pt atoms in the range of -8eV to 0eV. A strong overlap also occurs around 5eV. This hybridization leads to the formation of new peaks in the DOS of the CO\u003csub\u003e2\u003c/sub\u003e-Pt-BN adsorption system and confirms the formation of the C-Pt bond as analyzed above. In the CH\u003csub\u003e4\u003c/sub\u003e-Pt-BN adsorption system, there is significant hybridization between the 1s orbital of the H atom and the 6s orbital of the Pt atom around \u0026minus;\u0026thinsp;15eV, -7eV, and 5eV. This also explains the formation of new peaks in the DOS of the CH\u003csub\u003e4\u003c/sub\u003e-Pt-BN adsorption system and confirms the presence of a new chemical bond between CH\u003csub\u003e4\u003c/sub\u003e and the Pt atoms. The DOS of Ni-BN before and after adsorbing CO\u003csub\u003e2\u003c/sub\u003e and CH\u003csub\u003e4\u003c/sub\u003e is shown in Fig.\u0026nbsp;6(d). The DOS of Ni-BN after adsorption also shows the formation of new peaks. Combined with the overlapping interactions shown in Fig.\u0026nbsp;6(e) and (f), this confirms that new chemical bonds have formed between CO\u003csub\u003e2\u003c/sub\u003e, CH\u003csub\u003e4\u003c/sub\u003e, and Ni-BN, consistent with the analysis above.\u003c/p\u003e\u003cp\u003eTo further understand the adsorption strength, the weak interaction force as well as the ELF for each adsorption system is shown in Fig.\u0026nbsp;7. In the weak interaction force, the region is blue in color as well as sign(λ\u003csub\u003e2\u003c/sub\u003e) in the scatter plot is less than zero, which shows a stronger, attracting weak interaction and vice versa for repulsion. ELF is a three-dimensional real-space function with values ranging from 0 to 1. Higher values of ELF are surrounded by a region of isosurfaces in which the electrons are more domain-determined and less prone to transfer. From Fig.\u0026nbsp;7(a), it can be seen that there is a clear blue region between Pt atoms and C atoms as well as O atoms, where sign(λ\u003csub\u003e2\u003c/sub\u003e)ρ(a.u.) is less than 0 at the corresponding position, and the ELF between Pt and C reaches 0.564, which suggests the existence of weak interactions acting as attraction between Pt and CO\u003csub\u003e2\u003c/sub\u003e, and the formation of new chemical bonding bonds due to the charge transfers. Figure\u0026nbsp;7(b) shows that after CH\u003csub\u003e4\u003c/sub\u003e is adsorbed on Pt-BN, a blue region appears between the H atom in the stretched C-H bond and the Pt atom. The sign(λ\u003csub\u003e2\u003c/sub\u003e)ρ(a.u.) is also less than 0, and the ELF between Pt and the H atom reaches around 0.4. This indicates the presence of an attractive force between the two and the formation of a charge transfer bond. In Fig.\u0026nbsp;7(c), it can be seen that the C and O atoms in CO\u003csub\u003e2\u003c/sub\u003e have the same blue region between them and the Ni atoms, and their sign(λ\u003csub\u003e2\u003c/sub\u003e)ρ(a.u.) is less than 0. However, the ELF value for the electrons between the C and Ni atoms is slightly lower than that between the C and Pt atoms. This is because the amount of charge transfer in the CO\u003csub\u003e2\u003c/sub\u003e-Ni-BN adsorption system is smaller than in the CO\u003csub\u003e2\u003c/sub\u003e-Pt-BN system. Nevertheless, this difference does not affect the strong adsorption between CO\u003csub\u003e2\u003c/sub\u003e and Ni-BN. From Fig.\u0026nbsp;7(d), it can be seen that Ni atoms and two H atoms have blue region formation, and the corresponding position sign(λ\u003csub\u003e2\u003c/sub\u003e)ρ(a.u.) is less than 0. However, Ni attracts two H atoms at the same time, which leads to a lower ELF value, but the result also shows a stronger adsorption, which is consistent with the above analysis.\u003c/p\u003e\u003cp\u003eDesorption capability is also a key performance characteristic of gas sensors. Generally, tronger adsorption and desorption capabilities lead to better sensor performance. However, if the material's adsorption capacity for the gas is too strong, it may make it difficult for the adsorbed gas to desorb from the material, thereby reducing the desorption capability and leading to a decrease in gas sensitivity. Therefore, balancing its adsorption and desorption capabilities benefits the application of this material in gas sensors.\u003c/p\u003e\u003cp\u003eThe desorption times of different gases at various temperatures are shown in Fig.\u0026nbsp;\u003cspan refid=\"Fig2\" class=\"InternalRef\"\u003e8\u003c/span\u003e. The Pt-BN system exhibits the optimal desorption time for CH\u003csub\u003e4\u003c/sub\u003e between 400K and 500K. However, in the CO\u003csub\u003e2\u003c/sub\u003e-Pt-BN adsorption system, when the temperature increases to 500K, the desorption time is still 40.49 seconds. The desorption time between Ni-BN and CO\u003csub\u003e2\u003c/sub\u003e is even worse than that of Pt-BN, but when interacting with CH\u003csub\u003e4\u003c/sub\u003e at 500K, it shows an ideal desorption time. Therefore, Pt and Ni atom doping in BN can be utilized for the adsorption and sensing of different gases in various environments.\u003c/p\u003e\u003cp\u003e\u003c/p\u003e"},{"header":"Conclusion","content":"\u003cp\u003eIn this study, the adsorption energy, charge transfer, differential charge density, density of states, weak interaction forces, electronic localization function, and desorption times at different temperatures for CO\u003csub\u003e2\u003c/sub\u003e and CH\u003csub\u003e4\u003c/sub\u003e on Pt- and Ni-doped BN materials are calculated, based on first-principles calculations. The feasibility of Pt/Ni-BN as greenhouse gas sensors is further evaluated. The main conclusions are as follows:\u003c/p\u003e\u003cp\u003e(1) When Pt and Ni are doped above the N atoms in monolayer BN, the binding energies are \u0026minus;\u0026thinsp;1.613eV and \u0026minus;\u0026thinsp;1.360eV, respectively, with charge transfers of 0.116e and 0.105e, exhibiting the most stable doping systems.\u003c/p\u003e\u003cp\u003e(2) The adsorption performance of CO\u003csub\u003e2\u003c/sub\u003e on Pt- and Ni-doped BN is improved by 6.75 times and 8.85 times, respectively, compared to monolayer BN, and the adsorption performance of CH\u003csub\u003e4\u003c/sub\u003e is also increased by 8.23 times and 9.52 times. All chemical adsorption occurred during the adsorption process, showing excellent adsorption performance.\u003c/p\u003e\u003cp\u003e(3) Due to the excessively high adsorption energy between Pt/Ni-BN and CO\u003csub\u003e2\u003c/sub\u003e, the temperature needs to be raised above 500K to achieve an appropriate desorption time, while the desorption times for both materials with CH\u003csub\u003e4\u003c/sub\u003e are relatively ideal.\u003c/p\u003e\u003cp\u003eIn summary, Pt- and Ni-doped BN exhibit excellent adsorption performance for both CO\u003csub\u003e2\u003c/sub\u003e and CH\u003csub\u003e4\u003c/sub\u003e. However, considering the magnitude of the adsorption energy, the desorption times for both materials with CH\u003csub\u003e4\u003c/sub\u003e are relatively ideal, demonstrating overall good sensing performance.\u003c/p\u003e"},{"header":"Declarations","content":"\u003cp\u003e\u003cstrong\u003eAcknowledgement\u003c/strong\u003e\u003c/p\u003e\n\u003cp\u003eThis research is supported by no foundation.\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003eC\u003c/strong\u003e\u003cstrong\u003er\u003c/strong\u003e\u003cstrong\u003eedi\u003c/strong\u003e\u003cstrong\u003et\u003c/strong\u003e\u003cstrong\u003e\u0026nbsp;author statement\u003c/strong\u003e\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003eYingxiang Wang\u003c/strong\u003e: Conceptualization, Formal analysis, Writing-original draft preparation, Supervision. \u003cstrong\u003eShuang Liao\u003c/strong\u003e: Conceptualization, Software, Writing-review and editing. \u003cstrong\u003eJunzhe Peng\u003c/strong\u003e: Methodology. \u003cstrong\u003eBenli Liu\u003c/strong\u003e: Writing-review and editing, Data curation. \u003cstrong\u003eYingyu Wu\u003c/strong\u003e: Writing-original draft preparation, Writing-review and editing.\u003c/p\u003e\n\u003cp\u003eThis manuscript describes original work and is not under consideration by any other journal. All authors approved the manuscript and this submission\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003eDeclaration of competing interest\u003c/strong\u003e\u003c/p\u003e\n\u003cp\u003eThe authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003eData and code availability\u003c/strong\u003e\u003c/p\u003e\n\u003cp\u003eThe data that support the findings of this study are available from the corresponding author upon reasonable request.\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003eSupplementary information\u003c/strong\u003e: Not Applicable\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003eEthical approval:\u0026nbsp;\u003c/strong\u003eNot Applicable\u003c/p\u003e"},{"header":"References","content":"\u003cp\u003eAbbasi A, Sardroodi J (2019) The adsorption of sulfur trioxide and ozone molecules onstanene nanosheets investigated by DFT: applications to gas sensor devices. 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Phys. 109 (8): 084308. https://doi.org/10.1063/1.3569725\u003c/p\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":true,"isPdf":false,"isPdfUpToDate":true,"isWithdrawnOrRetracted":false,"journal":{"display":true,"email":"[email protected]","identity":"chemical-papers","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":false,"externalIdentity":"chpa","sideBox":"Learn more about [Chemical Papers](http://link.springer.com/journal/11696)","snPcode":"11696","submissionUrl":"https://www.editorialmanager.com/CHPA/default.aspx","title":"Chemical Papers","twitterHandle":"","acdcEnabled":true,"dfaEnabled":true,"editorialSystem":"em","reportingPortfolio":"Springer Hybrid","inReviewEnabled":true,"inReviewRevisionsEnabled":false},"keywords":"First-principles, BN, Greenhouse gas adsorption, Doping, Sensing performance","lastPublishedDoi":"10.21203/rs.3.rs-6685425/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-6685425/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eThe selection of sensor materials for greenhouse gases such as CO\u003csub\u003e2\u003c/sub\u003e and CH\u003csub\u003e4\u003c/sub\u003e is key to achieving accurate monitoring. Hexagonal boron nitride (h-BN) is a promising sensor material, but pure BN exhibits poor sensing performance for CO\u003csub\u003e2\u003c/sub\u003e and CH\u003csub\u003e4\u003c/sub\u003e. Doping with metals is an effective method to enhance its sensing performance. In this study, the adsorption energy, charge transfer, differential charge density (DCD), density of states (DOS), partial density of states (PDOS), weak interactions, electronic localization function (ELF), and desorption time at different temperatures are calculated based on first-principles. The sensing performance of pure BN and Pt- and Ni-doped BN for CO\u003csub\u003e2\u003c/sub\u003e and CH\u003csub\u003e4\u003c/sub\u003e is evaluated from the perspectives of both adsorption performance and desorption time. The results show that pure BN is unlikely to adsorb CO\u003csub\u003e2\u003c/sub\u003e and CH\u003csub\u003e4\u003c/sub\u003e effectively, with adsorption energies of -0.201eV and \u0026minus;\u0026thinsp;0.127eV, respectively. After BN is doped with Pt and Ni atoms, the adsorption performance for CO\u003csub\u003e2\u003c/sub\u003e and CH\u003csub\u003e4\u003c/sub\u003e is increased by more than five times. Significant charge transfer and bonding interactions are observed during the adsorption process, exhibiting chemisorption. Moreover, Pt-BN exhibits ideal desorption times with CH\u003csub\u003e4\u003c/sub\u003e around 400K. The findings of this study provide a comprehensive theoretical foundation for the use of Pt\\Ni-doped BN as greenhouse gas sensors, enabling accurate monitoring of greenhouse gases.\u003c/p\u003e","manuscriptTitle":"Enhancement of CO2 and CH4 Sensing Performance on Ni and Pt Doped BN: A First-Principles Study","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2025-12-01 08:36:58","doi":"10.21203/rs.3.rs-6685425/v1","editorialEvents":[{"type":"communityComments","content":0},{"type":"reviewerAgreed","content":"","date":"2025-12-05T07:30:30+00:00","index":0,"fulltext":""},{"type":"reviewersInvited","content":"","date":"2025-11-26T12:33:47+00:00","index":"","fulltext":""},{"type":"editorInvited","content":"Chemical Papers","date":"2025-11-25T05:57:27+00:00","index":"","fulltext":""},{"type":"editorAssigned","content":"","date":"2025-11-20T08:18:08+00:00","index":"","fulltext":""},{"type":"submitted","content":"Chemical Papers","date":"2025-11-19T05:38:19+00:00","index":"","fulltext":""},{"type":"decision","content":"Major revisions","date":"2025-10-06T19:05:50+00:00","index":"","fulltext":""}],"status":"published","journal":{"display":true,"email":"[email protected]","identity":"chemical-papers","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":false,"externalIdentity":"chpa","sideBox":"Learn more about [Chemical Papers](http://link.springer.com/journal/11696)","snPcode":"11696","submissionUrl":"https://www.editorialmanager.com/CHPA/default.aspx","title":"Chemical Papers","twitterHandle":"","acdcEnabled":true,"dfaEnabled":true,"editorialSystem":"em","reportingPortfolio":"Springer Hybrid","inReviewEnabled":true,"inReviewRevisionsEnabled":false}}],"origin":"","ownerIdentity":"0f88ab86-5fdb-4a3d-8d35-61c1eaee9925","owner":[],"postedDate":"December 1st, 2025","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"published-in-journal","subjectAreas":[],"tags":[],"updatedAt":"2026-03-16T16:03:11+00:00","versionOfRecord":{"articleIdentity":"rs-6685425","link":"https://doi.org/10.1007/s11696-026-04750-4","journal":{"identity":"chemical-papers","isVorOnly":false,"title":"Chemical Papers"},"publishedOn":"2026-03-09 15:58:42","publishedOnDateReadable":"March 9th, 2026"},"versionCreatedAt":"2025-12-01 08:36:58","video":"","vorDoi":"10.1007/s11696-026-04750-4","vorDoiUrl":"https://doi.org/10.1007/s11696-026-04750-4","workflowStages":[]},"version":"v1","identity":"rs-6685425","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-6685425","identity":"rs-6685425","version":["v1"]},"buildId":"8U1c8b4HqxoKbykW_rLl7","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}