{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,2]],"date-time":"2026-06-02T23:02:15Z","timestamp":1780441335314,"version":"3.54.1"},"reference-count":27,"publisher":"Springer Science and Business Media LLC","issue":"6","license":[{"start":{"date-parts":[[2026,5,12]],"date-time":"2026-05-12T00:00:00Z","timestamp":1778544000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"},{"start":{"date-parts":[[2026,5,12]],"date-time":"2026-05-12T00:00:00Z","timestamp":1778544000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["J Mol Model"],"published-print":{"date-parts":[[2026,6]]},"DOI":"10.1007\/s00894-026-06764-x","type":"journal-article","created":{"date-parts":[[2026,5,12]],"date-time":"2026-05-12T05:59:15Z","timestamp":1778565555000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Efficient NO electroreduction via MoN2 based on Mars-van-Krevelen mechanism: a novel design approach"],"prefix":"10.1007","volume":"32","author":[{"given":"Jiake","family":"Fan","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Lei","family":"Yang","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Lixin","family":"Ye","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mengyun","family":"Mei","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Weihua","family":"Zhu","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2026,5,12]]},"reference":[{"key":"6764_CR1","doi-asserted-by":"publisher","first-page":"2946","DOI":"10.1021\/acs.chemmater.9b05212","volume":"32","author":"ME Kreider","year":"2020","unstructured":"Kreider ME, Stevens MB, Liu Y, Patel AM, Statt MJ, Gibbons BM, Gallo A, Ben-Naim M, Mehta A, Davis RC, Ievlev AV, N\u00f8rskov JK, Sinclair R, King LA, Jaramillo TF (2020) Nitride or oxynitride? Elucidating the composition\u2013activity relationships in molybdenum nitride electrocatalysts for the oxygen reduction reaction. Chem Mater 32:2946\u20132960. https:\/\/doi.org\/10.1021\/acs.chemmater.9b05212","journal-title":"Chem Mater"},{"key":"6764_CR2","doi-asserted-by":"publisher","first-page":"27563","DOI":"10.1021\/acs.jpcc.7b10522","volume":"121","author":"Q Li","year":"2017","unstructured":"Li Q, He L, Sun C, Zhang X (2017) Computational study of MoN2monolayer as electrochemical catalysts for nitrogen reduction. J Phys Chem C 121:27563\u201327568. https:\/\/doi.org\/10.1021\/acs.jpcc.7b10522","journal-title":"J Phys Chem C"},{"key":"6764_CR3","doi-asserted-by":"publisher","DOI":"10.1016\/j.catcom.2020.106212","volume":"149","author":"X Yang","year":"2021","unstructured":"Yang X, Xu X, Hou X, Zhang P, Mi J, Xiao B, Huang J, Stampfl C (2021) Transition metal-doped tetra-MoN2 monolayers as an electrochemical catalyst for CO2 reduction: a density functional theory study. Catal Commun 149:106212. https:\/\/doi.org\/10.1016\/j.catcom.2020.106212","journal-title":"Catal Commun"},{"key":"6764_CR4","doi-asserted-by":"publisher","first-page":"15224","DOI":"10.1039\/c6ta07065e","volume":"4","author":"X Zhang","year":"2016","unstructured":"Zhang X, Yu Z, Wang S-S, Guan S, Yang HY, Yao Y, Yang SA (2016) Theoretical prediction of MoN2 monolayer as a high capacity electrode material for metal ion batteries. J Mater Chem A 4:15224\u201315231. https:\/\/doi.org\/10.1039\/c6ta07065e","journal-title":"J Mater Chem A"},{"key":"6764_CR5","doi-asserted-by":"publisher","DOI":"10.1088\/1674-1056\/adab66","volume":"34","author":"T Wang","year":"2025","unstructured":"Wang T, Wen M, Zhang X, Wang W, Liu J, Wang X, Li P (2025) First-principles insights into the high-pressure stability and electronic characteristics of molybdenum nitride. Chin Phys B 34:036104. https:\/\/doi.org\/10.1088\/1674-1056\/adab66","journal-title":"Chin Phys B"},{"key":"6764_CR6","doi-asserted-by":"publisher","DOI":"10.1016\/j.cej.2023.141389","volume":"457","author":"Y Huang","year":"2023","unstructured":"Huang Y, Wang J, Ma S, Wang R (2023) A confined MoN2@N-rich carbon catalyst derived from \u03b2-cyclodextrin encapsulating phosphomolybdic acid for oxidative removal of H2S. Chem Eng J 457:141389. https:\/\/doi.org\/10.1016\/j.cej.2023.141389","journal-title":"Chem Eng J"},{"key":"6764_CR7","doi-asserted-by":"publisher","DOI":"10.1016\/j.electacta.2025.146069","volume":"525","author":"N Ashraf","year":"2025","unstructured":"Ashraf N, Abghoui Y (2025) Electrochemical synthesis of methane on (110) facets of carbides via MvK mechanism. Electrochim Acta 525:146069. https:\/\/doi.org\/10.1016\/j.electacta.2025.146069","journal-title":"Electrochim Acta"},{"key":"6764_CR8","doi-asserted-by":"publisher","DOI":"10.1002\/cctc.202400871","volume":"16","author":"M Kobayashi","year":"2024","unstructured":"Kobayashi M, Naniwa S, Goto K, Matsuo H, Iguchi S, Tanaka T, Teramura K (2024) Promoting effect of Pd nanoparticles on SrTi0.8Mn0.2O3 in the reverse water\u2010gas shift reaction via the Mars\u2013Van Krevelen mechanism. ChemCatChem 16:e202400871. https:\/\/doi.org\/10.1002\/cctc.202400871","journal-title":"ChemCatChem"},{"key":"6764_CR9","doi-asserted-by":"publisher","DOI":"10.1002\/slct.202305204","volume":"9","author":"W Wang","year":"2024","unstructured":"Wang W, Zhang Z, Sun Z, Du X (2024) Performance and reaction mechanisms of catalytic combustion of toluene and ethyl acetate over Fe-Mn oxides. ChemistrySelect 9:e202305204. https:\/\/doi.org\/10.1002\/slct.202305204","journal-title":"ChemistrySelect"},{"key":"6764_CR10","doi-asserted-by":"publisher","DOI":"10.1002\/admi.202300070","volume":"10","author":"X Zhang","year":"2023","unstructured":"Zhang X, Peng Q, Chen L, Lu Z, Yang Z, Hermansson K (2023) A new Mars\u2010van Krevelen mechanism for CO oxidation on a Ti\u2010decorated MXene. Adv Mater Interfaces 10:2300070. https:\/\/doi.org\/10.1002\/admi.202300070","journal-title":"Adv Mater Interfaces"},{"key":"6764_CR11","doi-asserted-by":"publisher","first-page":"257","DOI":"10.1007\/s10562-009-0179-5","volume":"133","author":"JM Gracia","year":"2009","unstructured":"Gracia JM, Prinsloo FF, Niemantsverdriet JW (2009) Mars-van Krevelen-like mechanism of CO hydrogenation on an iron carbide surface. Catal Lett 133:257\u2013261. https:\/\/doi.org\/10.1007\/s10562-009-0179-5","journal-title":"Catal Lett"},{"key":"6764_CR12","doi-asserted-by":"publisher","DOI":"10.1002\/cssc.202300947","volume":"16","author":"V Ellingsson","year":"2023","unstructured":"Ellingsson V, Iqbal A, Sk\u00falason E, Abghoui Y (2023) Nitrogen reduction reaction to ammonia on transition metal carbide catalysts. ChemSusChem 16:e202300947. https:\/\/doi.org\/10.1002\/cssc.202300947","journal-title":"ChemSusChem"},{"key":"6764_CR13","doi-asserted-by":"publisher","first-page":"10300","DOI":"10.1021\/acs.jpcc.4c02148","volume":"128","author":"A Iqbal","year":"2024","unstructured":"Iqbal A, Sk\u00falason E, Abghoui Y (2024) Catalytic nitrogen reduction on the transition metal carbonitride (110) facet: DFT predictions and mechanistic insights. J Phys Chem C Nanomater Interfaces 128:10300\u201310307. https:\/\/doi.org\/10.1021\/acs.jpcc.4c02148","journal-title":"J Phys Chem C Nanomater Interfaces"},{"key":"6764_CR14","doi-asserted-by":"publisher","first-page":"657","DOI":"10.1038\/s41598-021-04640-7","volume":"12","author":"D Johnson","year":"2022","unstructured":"Johnson D, Hunter B, Christie J, King C, Kelley E, Djire A (2022) Ti2N nitride MXene evokes the Mars-van Krevelen mechanism to achieve high selectivity for nitrogen reduction reaction. Sci Rep 12:657. https:\/\/doi.org\/10.1038\/s41598-021-04640-7","journal-title":"Sci Rep"},{"key":"6764_CR15","doi-asserted-by":"publisher","first-page":"15705","DOI":"10.1039\/d4cp01207k","volume":"26","author":"L Cui","year":"2024","unstructured":"Cui L, Sun Z, Wang Y, Jian X, Li H, Zhang X, Gao X, Li R, Liu J (2024) *H migration-assisted MvK mechanism for efficient electrochemical NH3 synthesis over TM\u2013TiNO. Phys Chem Chem Phys 26:15705\u201315716. https:\/\/doi.org\/10.1039\/d4cp01207k","journal-title":"Phys Chem Chem Phys"},{"key":"6764_CR16","doi-asserted-by":"publisher","first-page":"3865","DOI":"10.1103\/PhysRevLett.77.3865","volume":"77","author":"JP Perdew","year":"1996","unstructured":"Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77:3865\u20133868. https:\/\/doi.org\/10.1103\/PhysRevLett.77.3865","journal-title":"Phys Rev Lett"},{"key":"6764_CR17","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.66.155125","volume":"66","author":"B Delley","year":"2002","unstructured":"Delley B (2002) Hardness conserving semilocal pseudopotentials. Phys Rev B 66:155125. https:\/\/doi.org\/10.1103\/PhysRevB.66.155125","journal-title":"Phys Rev B"},{"key":"6764_CR18","doi-asserted-by":"publisher","first-page":"508","DOI":"10.1063\/1.458452","volume":"92","author":"B Delley","year":"1990","unstructured":"Delley B (1990) An all-electron numerical method for solving the local density functional for polyatomic molecules. J Chem Phys 92:508\u2013517. https:\/\/doi.org\/10.1063\/1.458452","journal-title":"J Chem Phys"},{"key":"6764_CR19","doi-asserted-by":"publisher","DOI":"10.1088\/1361-648X\/aa680e","volume":"29","author":"A Hjorth Larsen","year":"2017","unstructured":"Hjorth Larsen A, J\u00f8rgen Mortensen J, Blomqvist J, Castelli IE, Christensen R, Du\u0142ak M, Friis J, Groves MN, Hammer B, Hargus C, Hermes ED, Jennings PC, Bjerre Jensen P, Kermode J, Kitchin JR, Leonhard Kolsbjerg E, Kubal J, Kaasbjerg K, Lysgaard S, Bergmann Maronsson J, Maxson T, Olsen T, Pastewka L, Peterson A, Rostgaard C, Schi\u00f8tz J, Sch\u00fctt O, Strange M, Thygesen KS, Vegge T, Vilhelmsen L, Walter M, Zeng Z, Jacobsen KW (2017) The atomic simulation environment\u2014a Python library for working with atoms. J Phys Condens Matter 29:273002. https:\/\/doi.org\/10.1088\/1361-648X\/aa680e","journal-title":"J Phys Condens Matter"},{"key":"6764_CR20","doi-asserted-by":"publisher","DOI":"10.1063\/1.3382344","volume":"132","author":"S Grimme","year":"2010","unstructured":"Grimme S, Antony J, Ehrlich S, Krieg H (2010) A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. J Chem Phys 132:154104. https:\/\/doi.org\/10.1063\/1.3382344","journal-title":"J Chem Phys"},{"key":"6764_CR21","doi-asserted-by":"publisher","first-page":"5188","DOI":"10.1103\/PhysRevB.13.5188","volume":"13","author":"HJ Monkhorst","year":"1976","unstructured":"Monkhorst HJ, Pack JD (1976) Special points for Brillouin-zone integrations. Phys Rev B Condens Matter Mater Phys 13:5188\u20135192. https:\/\/doi.org\/10.1103\/PhysRevB.13.5188","journal-title":"Phys Rev B Condens Matter Mater Phys"},{"key":"6764_CR22","doi-asserted-by":"publisher","first-page":"117","DOI":"10.1080\/08927020600589684","volume":"32","author":"B Delley","year":"2006","unstructured":"Delley B (2006) The conductor-like screening model for polymers and surfaces. Mol Simul 32:117\u2013123. https:\/\/doi.org\/10.1080\/08927020600589684","journal-title":"Mol Simul"},{"key":"6764_CR23","doi-asserted-by":"publisher","first-page":"129","DOI":"10.1007\/bf00549096","volume":"44","author":"FL Hirshfeld","year":"1977","unstructured":"Hirshfeld FL (1977) Bonded-atom fragments for describing molecular charge densities. Theor Chim Acta 44:129\u2013138. https:\/\/doi.org\/10.1007\/bf00549096","journal-title":"Theor Chim Acta"},{"key":"6764_CR24","doi-asserted-by":"publisher","first-page":"580","DOI":"10.1002\/jcc.22885","volume":"33","author":"T Lu","year":"2011","unstructured":"Lu T, Chen F (2011) Multiwfn: a multifunctional wavefunction analyzer. J Comput Chem 33:580\u2013592. https:\/\/doi.org\/10.1002\/jcc.22885","journal-title":"J Comput Chem"},{"key":"6764_CR25","doi-asserted-by":"publisher","DOI":"10.1063\/5.0216272","volume":"161","author":"T Lu","year":"2024","unstructured":"Lu T (2024) A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn. J Chem Phys 161:082503. https:\/\/doi.org\/10.1063\/5.0216272","journal-title":"J Chem Phys"},{"key":"6764_CR26","doi-asserted-by":"publisher","first-page":"511","DOI":"10.1063\/1.447334","volume":"81","author":"S Nos\u00e9","year":"1984","unstructured":"Nos\u00e9 S (1984) A unified formulation of the constant temperature molecular dynamics methods. J Chem Phys 81:511\u2013519. https:\/\/doi.org\/10.1063\/1.447334","journal-title":"J Chem Phys"},{"key":"6764_CR27","doi-asserted-by":"publisher","first-page":"17886","DOI":"10.1021\/jp047349j","volume":"108","author":"JK N\u00f8rskov","year":"2004","unstructured":"N\u00f8rskov JK, Rossmeisl J, Logadottir A, Lindqvist L, Kitchin JR, Bligaard T, J\u00f3nsson H (2004) Origin of the overpotential for oxygen reduction at a fuel-cell cathode. J Phys Chem B 108:17886\u201317892. https:\/\/doi.org\/10.1021\/jp047349j","journal-title":"J Phys Chem B"}],"container-title":["Journal of Molecular Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-026-06764-x.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/article\/10.1007\/s00894-026-06764-x","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-026-06764-x.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,6,2]],"date-time":"2026-06-02T22:01:53Z","timestamp":1780437713000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.springer.com\/10.1007\/s00894-026-06764-x"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,5,12]]},"references-count":27,"journal-issue":{"issue":"6","published-print":{"date-parts":[[2026,6]]}},"alternative-id":["6764"],"URL":"https:\/\/doi.org\/10.1007\/s00894-026-06764-x","relation":{},"ISSN":["1610-2940","0948-5023"],"issn-type":[{"value":"1610-2940","type":"print"},{"value":"0948-5023","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,5,12]]},"assertion":[{"value":"21 January 2026","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"30 April 2026","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"12 May 2026","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}},{"order":1,"name":"Ethics","group":{"name":"EthicsHeading","label":"Declarations"}},{"value":"The authors declare no competing interests.","order":2,"name":"Ethics","group":{"name":"EthicsHeading","label":"Competing interests"}}],"article-number":"174"}}