Adsorption of NO, NO2 on Rh Embedded h-BN Monolayer: A First-Principles Study

Adsorption of NO, NO2 on Rh Embedded h-BN Monolayer: A First-Principles Study | Research Square window.SnipcartSettings = { analytics: { enabled: false } }; (function() { var accessVector = localStorage.getItem('access_vector') || ''; window.dataLayer = window.dataLayer || []; if (accessVector) { window.dataLayer.push({ user: { profile: { profileInfo: { snid: accessVector } } } }); } })(); (function(w,d,s,l,i){w[l]=w[l]||[];w[l].push({'gtm.start':new Date().getTime(),event:'gtm.js'});var f=d.getElementsByTagName(s)[0],j=d.createElement(s),dl=l!='dataLayer'?'&l='+l:'';j.async=true;j.src='https://www.googletagmanager.com/gtm.js?id='+i+dl;f.parentNode.insertBefore(j,f);})(window,document,'script','dataLayer','GTM-K279D39R'); Browse Preprints In Review Journals COVID-19 Preprints AJE Video Bytes Research Tools Research Promotion AJE Professional Editing AJE Rubriq About Preprint Platform In Review Editorial Policies Our Team Advisory Board Help Center Sign In Submit a Preprint Cite Share Download PDF Research Article Adsorption of NO, NO 2 on Rh Embedded h-BN Monolayer: A First-Principles Study Jun’an Zhang, Jiangling Tian, Qingwei Zhang, Yunhua Lu, Lei Li, and 1 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-713339/v1 This work is licensed under a CC BY 4.0 License Status: Posted Version 1 posted You are reading this latest preprint version Abstract Density functional theory calculations have been made to investigated the adsorption and sensing properties of harmful nitrogen oxides (NO, NO2) on rhodium (Rh) doped hexagonal boron nitride (BN) to explore the feasibility of Rh-doped BN (Rh-BN) based gas sensor. For each gas molecule, various adsorption positions and orientations were examined. The favorable adsorption configuration has been established and the corresponding adsorption energy has been calculated. Besides, to understand the adsorption mechanism, The properties such as electron density, the energy band structure, state density of states, and charge transfer of the adsorption system were investigated in greater detail. The calculations indicate that the most stable structure is that the Rh atom located directly above the N atom, and a stable chemical bond with a length of 2.096 Å formed between the Rh atom and N atom, with a significant binding energy (𝐸𝑏) of -1.561 eV. Then, adsorption performance of Rh-BN monolayer upon nitrogen oxides is in order as NO2 > NO, with the adsorption energy (𝐸𝑎) of -3.919 eV and -3.318 eV, respectively. This indicates that the Rh-BN single layer possesses ideal adsorption and sensing properties. Furthermore, by doping the Rh atom, many levels of impurities are introduced into the intrinsic BN band structure, thereby improving the interaction between BN and adsorbed gas molecules. Following adsorption of NO and NO2, the band gap (Eg) of the doping system is wider. It has been demonstrated that gas adsorption reduces the electrical conductivity of the system, but increases the sensitivity of the system. The above calculation and analysis are of great importance for the exploration of the Rh-BN single layer as innovative gas detection material. Artificial Intelligence and Machine Learning Physical Chemistry gas sensing Rh-doping h-BN monolayer adsorption density functional theory Full Text Cite Share Download PDF Status: Posted Version 1 posted 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. 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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-713339","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":39794799,"identity":"c74c37ea-c580-429e-868c-c28b9355fd91","order_by":0,"name":"Jun’an Zhang","email":"","orcid":"","institution":"Chongqing University of Technology","correspondingAuthor":false,"prefix":"","firstName":"Jun’an","middleName":"","lastName":"Zhang","suffix":""},{"id":39794800,"identity":"1968b7ed-bdac-444e-bf42-0da330d3860b","order_by":1,"name":"Jiangling Tian","email":"","orcid":"","institution":"Chongqing University of 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For each gas molecule, various adsorption positions and orientations were examined. The favorable adsorption configuration has been established and the corresponding adsorption energy has been calculated. Besides, to understand the adsorption mechanism, The properties such as electron density, the energy band structure, state density of states, and charge transfer of the adsorption system were investigated in greater detail. The calculations indicate that the most stable structure is that the Rh atom located directly above the N atom, and a stable chemical bond with a length of 2.096 Å formed between the Rh atom and N atom, with a significant binding energy (𝐸𝑏) of -1.561 eV. Then, adsorption performance of Rh-BN monolayer upon nitrogen oxides is in order as NO2 \u0026gt; NO, with the adsorption energy (𝐸𝑎) of -3.919 eV and -3.318 eV, respectively. This indicates that the Rh-BN single layer possesses ideal adsorption and sensing properties. Furthermore, by doping the Rh atom, many levels of impurities are introduced into the intrinsic BN band structure, thereby improving the interaction between BN and adsorbed gas molecules. Following adsorption of NO and NO2, the band gap (Eg) of the doping system is wider. It has been demonstrated that gas adsorption reduces the electrical conductivity of the system, but increases the sensitivity of the system. The above calculation and analysis are of great importance for the exploration of the Rh-BN single layer as innovative gas detection material.\u003c/p\u003e","manuscriptTitle":"Adsorption of NO, NO2 on Rh Embedded h-BN Monolayer: A First-Principles Study","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2021-07-20 15:07:24","doi":"10.21203/rs.3.rs-713339/v1","editorialEvents":[{"type":"communityComments","content":0}],"status":"published","journal":{"display":true,"email":"[email protected]","identity":"researchsquare","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":true,"externalIdentity":"","sideBox":"","snPcode":"","submissionUrl":"/submission","title":"Research Square","twitterHandle":"researchsquare","acdcEnabled":true,"dfaEnabled":false,"editorialSystem":"","reportingPortfolio":"","inReviewEnabled":false,"inReviewRevisionsEnabled":true}}],"origin":"","ownerIdentity":"1669eb8f-2da8-4caf-b2b5-3b34b0c8eb9f","owner":[],"postedDate":"July 20th, 2021","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"posted","subjectAreas":[{"id":5858015,"name":"Artificial Intelligence and Machine Learning"},{"id":5858016,"name":"Physical Chemistry"}],"tags":[],"updatedAt":"2021-09-19T17:22:03+00:00","versionOfRecord":[],"versionCreatedAt":"2021-07-20 15:07:24","video":"","vorDoi":"","vorDoiUrl":"","workflowStages":[]},"version":"v1","identity":"rs-713339","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-713339","identity":"rs-713339","version":["v1"]},"buildId":"_2-kVJe1T_tPrBINL-cwx","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}