Gas-sensitive detection of gas pollutants (CO, CO 2 , N 2 O) by monolayer Ti-C 2 N -V : a DFT study

Gas-sensitive detection of gas pollutants (CO, CO 2 , N 2 O) by monolayer Ti-C 2 N -V : a DFT 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 Gas-sensitive detection of gas pollutants (CO, CO 2 , N 2 O) by monolayer Ti-C 2 N -V : a DFT study Yan Liu, Filippo Boi, Leilei Zhang, Lifen Guo, Lerui Chen, yanxia Ma, and 2 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-5858612/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 Recently, the use of efficient gas sensors to detect air pollutants has become one of the key steps for the timely identification of environmental problems. It is very meaningful to develop a gas-sensor that more accurately and efficiently detects certain air pollutants in the environment that are harmful to the human body. In this work, we report on the properties of a novel high-performance gas sensor (Ti-C 2 N − V ) for detection of gas pollutants (CO, CO 2 , N 2 O) by using first-principles calculation methods of density functional theory (DFT). The binding energy, recovery time (τ), density of state (DOS), differential charge density, conductivity (σ) and gas sensitivity (S) were investigated. These results provide important insights on the sensitivity of Ti-C 2 N − V to these three gases is CO 2 > CO > N 2 O. Interestingly, we demonstrate that their sensitivity exhibits values up to 1.61×10 8 , 1.99×10 12 , and 8.75×10 12 at room temperature. The results show that Ti-C 2 N − V monolayer material has great potential as an efficient gas sensor to effectively monitor these three harmful gases, providing a theoretical basis for the practical application of Ti-C 2 N − V monolayer as a high-efficiency gas sensor for CO, CO 2 and N 2 O. DFT Ti-C2N− V gas sensor pollution gases Full Text Additional Declarations No competing interests reported. Supplementary Files Graphicabstract.tif Highlights.docx 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. 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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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-5858612","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":409483367,"identity":"3cb566db-cf6d-4bfd-b9e2-cc8c6b9b60ae","order_by":0,"name":"Yan Liu","email":"","orcid":"","institution":"Sichuan University","correspondingAuthor":false,"prefix":"","firstName":"Yan","middleName":"","lastName":"Liu","suffix":""},{"id":409483368,"identity":"73972d28-f430-425d-8d9f-090713e7a817","order_by":1,"name":"Filippo Boi","email":"","orcid":"","institution":"Sichuan University","correspondingAuthor":false,"prefix":"","firstName":"Filippo","middleName":"","lastName":"Boi","suffix":""},{"id":409483369,"identity":"9124172e-d6af-40d1-ae55-86b9a9bc3b18","order_by":2,"name":"Leilei Zhang","email":"","orcid":"","institution":"Huanghe Science and Technology College","correspondingAuthor":false,"prefix":"","firstName":"Leilei","middleName":"","lastName":"Zhang","suffix":""},{"id":409483370,"identity":"98df3613-71b7-4120-b724-844e6ba467da","order_by":3,"name":"Lifen Guo","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAAA80lEQVRIiWNgGAWjYHACxgMJNlBmgoENDz9/A2E9BxLSoKwPBWkykjMOEKGFAaqFccaHwzYGDQn4lctHJB848CDBJs/gRu4xaR6D8zwGDAcYP3zMwa3F8EZawoGEhLRiyRl5aUAtt3nMmRuYJWduw6NlRo7BgcQfhxP7JXLMwFosGw6wMfMS0pKQ8D+xDaLlHA+Qi1+LvARYywGwLZIzDA4Q1mLA8wzkl+TEmT1vjC0+GCTzSM442IzXL/LtyQcf/kiwS9xwPMfwRsIfO3t+/uaDHz7is+UAjCWQAGMxNuBWD7IFLs1/ALeqUTAKRsEoGNkAAAw7Vw0CRlfUAAAAAElFTkSuQmCC","orcid":"","institution":"Zhongyuan University of Technology","correspondingAuthor":true,"prefix":"","firstName":"Lifen","middleName":"","lastName":"Guo","suffix":""},{"id":409483371,"identity":"69c33a83-a0a2-4760-9328-c302c82c203a","order_by":4,"name":"Lerui Chen","email":"","orcid":"","institution":"Zhongyuan University of Technology","correspondingAuthor":false,"prefix":"","firstName":"Lerui","middleName":"","lastName":"Chen","suffix":""},{"id":409483373,"identity":"786cfa05-78fc-45bc-b5cb-15fa1b083b6d","order_by":5,"name":"yanxia Ma","email":"","orcid":"","institution":"Zhongyuan University of Technology","correspondingAuthor":false,"prefix":"","firstName":"yanxia","middleName":"","lastName":"Ma","suffix":""},{"id":409483375,"identity":"499747e1-c16a-4770-b57a-e9663b230df0","order_by":6,"name":"Biao Yang","email":"","orcid":"","institution":"Hubei China Tobacco Industry Co., LTD. 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It is very meaningful to develop a gas-sensor that more accurately and efficiently detects certain air pollutants in the environment that are harmful to the human body. In this work, we report on the properties of a novel high-performance gas sensor (Ti-C\u003csub\u003e2\u003c/sub\u003eN\u003csub\u003e\u0026minus;\u0026thinsp;V\u003c/sub\u003e) for detection of gas pollutants (CO, CO\u003csub\u003e2\u003c/sub\u003e, N\u003csub\u003e2\u003c/sub\u003eO) by using first-principles calculation methods of density functional theory (DFT). The binding energy, recovery time (τ), density of state (DOS), differential charge density, conductivity (σ) and gas sensitivity (S) were investigated. These results provide important insights on the sensitivity of Ti-C\u003csub\u003e2\u003c/sub\u003eN\u003csub\u003e\u0026minus;\u0026thinsp;V\u003c/sub\u003e to these three gases is CO\u003csub\u003e2\u003c/sub\u003e\u0026thinsp;\u0026gt;\u0026thinsp;CO\u0026thinsp;\u0026gt;\u0026thinsp;N\u003csub\u003e2\u003c/sub\u003eO. Interestingly, we demonstrate that their sensitivity exhibits values up to 1.61\u0026times;10\u003csup\u003e8\u003c/sup\u003e, 1.99\u0026times;10\u003csup\u003e12\u003c/sup\u003e, and 8.75\u0026times;10\u003csup\u003e12\u003c/sup\u003e at room temperature. The results show that Ti-C\u003csub\u003e2\u003c/sub\u003eN\u003csub\u003e\u0026minus;\u0026thinsp;V\u003c/sub\u003e monolayer material has great potential as an efficient gas sensor to effectively monitor these three harmful gases, providing a theoretical basis for the practical application of Ti-C\u003csub\u003e2\u003c/sub\u003eN\u003csub\u003e\u0026minus;\u0026thinsp;V\u003c/sub\u003e monolayer as a high-efficiency gas sensor for CO, CO\u003csub\u003e2\u003c/sub\u003e and N\u003csub\u003e2\u003c/sub\u003eO.\u003c/p\u003e","manuscriptTitle":"Gas-sensitive detection of gas pollutants (CO, CO 2 , N 2 O) by monolayer Ti-C 2 N -V : a DFT study","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2025-02-03 14:51:47","doi":"10.21203/rs.3.rs-5858612/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":"49b16fe1-fc3b-48ee-8d94-b0071f5d15b8","owner":[],"postedDate":"February 3rd, 2025","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"posted","subjectAreas":[],"tags":[],"updatedAt":"2025-04-17T12:53:10+00:00","versionOfRecord":[],"versionCreatedAt":"2025-02-03 14:51:47","video":"","vorDoi":"","vorDoiUrl":"","workflowStages":[]},"version":"v1","identity":"rs-5858612","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-5858612","identity":"rs-5858612","version":["v1"]},"buildId":"8U1c8b4HqxoKbykW_rLl7","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}