Design of C3N-based single-atom catalysts and calculation of the performance in electrocatalytic NO reduction reaction

Design of C3N-based single-atom catalysts and calculation of the performance in electrocatalytic NO reduction reaction | 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 Design of C 3 N-based single-atom catalysts and calculation of the performance in electrocatalytic NO reduction reaction Wei Song, Qingqing Guo, Pengfei Ma, Peng Wang, Xiao Liu, Chaozheng He, and 1 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-7070054/v1 This work is licensed under a CC BY 4.0 License Status: Published Journal Publication published 10 Oct, 2025 Read the published version in Research on Chemical Intermediates → Version 1 posted 9 You are reading this latest preprint version Abstract Electrocatalytic reduction of NO to NH 3 is driven by renewable electricity to produce NH 3 with chemical value-added. The entire process is environmentally friendly and green, and it is a method for reducing NO emissions with broad research prospects. Therefore, it is extremely urgent to develop electrocatalysts with high activity, selectivity and stability. In this study, density functional theory calculations were used to investigate the catalytic activity of 3d transition metal atoms doped with C and N vacancies on the surface of C 3 N to form single-atom catalysts (TM-C@C 3 N and TM-N@C 3 N). Through the analysis of the thermodynamic stability of the catalyst, the adsorption capacity of NO, the free energy barriers of the first and final hydrogenation reactions, and the inhibition of hydrogen evolution reaction, it was determined that V-C@C 3 N and V-N@C 3 N have the potential to be highly active electrocatalysts. Meanwhile, the entire pathway simulation calculation showed that the limiting potentials of the NORR process on V-C@C 3 N and V-N@C 3 N were –0.450 V and –0.386 V, respectively, demonstrating excellent catalytic activity. In addition, the reason for the high activity was understood through the analysis of the electronic properties of the potential-determining step. Therefore, the catalyst proposed in this study is expected to directly convert the air pollutant NO into valuable NH 3 . Nitric oxide reduction reaction electrocatalysts DFT calculations Ammonia synthesis C3N surface Full Text Additional Declarations No competing interests reported. Supplementary Files SupportingInformation.doc Cite Share Download PDF Status: Published Journal Publication published 10 Oct, 2025 Read the published version in Research on Chemical Intermediates → Version 1 posted Editorial decision: Revision requested 19 Aug, 2025 Reviews received at journal 18 Aug, 2025 Reviews received at journal 14 Aug, 2025 Reviewers agreed at journal 04 Aug, 2025 Reviewers agreed at journal 03 Aug, 2025 Reviewers invited by journal 03 Aug, 2025 Editor assigned by journal 11 Jul, 2025 Submission checks completed at journal 11 Jul, 2025 First submitted to journal 07 Jul, 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. 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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-7070054","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":496127202,"identity":"779bcaaa-7e04-45c3-b51d-f56b3653ff4f","order_by":0,"name":"Wei Song","email":"","orcid":"","institution":"Henan Institute of Technology","correspondingAuthor":false,"prefix":"","firstName":"Wei","middleName":"","lastName":"Song","suffix":""},{"id":496127203,"identity":"b274e574-2552-4e67-815a-abfe9993e91c","order_by":1,"name":"Qingqing Guo","email":"","orcid":"","institution":"Xinxiang 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