{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,17]],"date-time":"2026-09-17T14:34:21Z","timestamp":1789655661792,"version":"4.0.1"},"reference-count":42,"publisher":"Wiley","issue":"18","license":[{"start":{"date-parts":[[2024,8,26]],"date-time":"2024-08-26T00:00:00Z","timestamp":1724630400000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by-nc\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100004527","name":"Energimyndigheten","doi-asserted-by":"publisher","award":["47110-1"],"award-info":[{"award-number":["47110-1"]}],"id":[{"id":"10.13039\/501100004527","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100002835","name":"Chalmers Tekniska H\u00f6gskola","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100002835","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100004527","name":"Energimyndigheten","doi-asserted-by":"publisher","award":["52689-1"],"award-info":[{"award-number":["52689-1"]}],"id":[{"id":"10.13039\/501100004527","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["chemistry-europe.onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["ChemPhysChem"],"published-print":{"date-parts":[[2024,9,16]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>Cu\u2010exchanged chabazite (Cu\u2010CHA) is widely used for ammonia assisted selective catalytic reduction of nitrogen oxides (NH<jats:sub>3<\/jats:sub>\u2010SCR). The Cu<jats:sup>+<\/jats:sup> ions are at low temperatures solvated by NH<jats:sub>3<\/jats:sub> forming mobile [Cu(NH<jats:sub>3<\/jats:sub>)<jats:sub>2<\/jats:sub>]<jats:sup>+<\/jats:sup> complexes. The dynamic behaviour of the complexes is critical as O<jats:sub>2<\/jats:sub> adsorption requires a pair of complexes to form a [Cu<jats:sub>2<\/jats:sub>(NH<jats:sub>3<\/jats:sub>)<jats:sub>4<\/jats:sub>O<jats:sub>2<\/jats:sub>]<jats:sup>2+<\/jats:sup> peroxo\u2010species over which NO couples with NH<jats:sub>3<\/jats:sub>. Here we introduce a first principles\u2010based kinetic Monte Carlo approach to explore the effect of the Al\u2010distribution on the reaction kinetics of NH<jats:sub>3<\/jats:sub>\u2010SCR over Cu\u2010CHA. The method allows us to scrutinize the interplay between the pairing of [Cu(NH<jats:sub>3<\/jats:sub>)<jats:sub>2<\/jats:sub>]<jats:sup>+<\/jats:sup> complexes and the reaction landscape for the NH<jats:sub>3<\/jats:sub>\u2010SCR reaction over the peroxo\u2010complex. The Al\u2010distribution affects the stability of the [Cu(NH<jats:sub>3<\/jats:sub>)<jats:sub>2<\/jats:sub>]<jats:sup>+<\/jats:sup> pairs as well as the kinetic parameters of the SCR\u2010reaction. The turn\u2010over frequency is determined by the stability of the [Cu(NH<jats:sub>3<\/jats:sub>)<jats:sub>2<\/jats:sub>]<jats:sup>+<\/jats:sup> pairs and the relative strength of NO and NH<jats:sub>3<\/jats:sub> adsorption once a pair is present. The results establish the hierarchy of effects that influences the performance of Cu\u2010CHA over NH<jats:sub>3<\/jats:sub>\u2010SCR and provide a computational basis for further development of the Cu\u2010CHA material.<\/jats:p>","DOI":"10.1002\/cphc.202400558","type":"journal-article","created":{"date-parts":[[2024,6,28]],"date-time":"2024-06-28T14:03:36Z","timestamp":1719583416000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":3,"title":["Kinetic Monte Carlo Simulations of Low\u2010Temperature NH<sub>3<\/sub>\u2010SCR over Cu\u2010Exchanged Chabazite"],"prefix":"10.1002","volume":"25","author":[{"given":"Yingxin","family":"Feng","sequence":"first","affiliation":[{"name":"Department of Physics and Competence Centre for Catalysis Chalmers University of Technology  SE-412 96 G\u00f6teborg Sweden"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8709-2889","authenticated-orcid":false,"given":"Henrik","family":"Gr\u00f6nbeck","sequence":"additional","affiliation":[{"name":"Department of Physics and Competence Centre for Catalysis Chalmers University of Technology  SE-412 96 G\u00f6teborg Sweden"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2024,8,26]]},"reference":[{"key":"e_1_2_9_1_1","first-page":"2014","author":"Nova I.","journal-title":"Urea-SCR Technology for DeNOx After Treatment of Diesel Exhausts"},{"key":"e_1_2_9_2_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cattod.2011.10.034"},{"key":"e_1_2_9_3_1","doi-asserted-by":"publisher","DOI":"10.1002\/cctc.201700854"},{"key":"e_1_2_9_4_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cattod.2010.01.010"},{"key":"e_1_2_9_5_1","first-page":"25948","volume":"122","author":"Shan Y.","year":"2018","journal-title":"Chem. 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Jansen An Introduction to Kinetic Monte Carlo Simulations of Surface Reactions. electronic ed.; Springer Berlin Heidelberg 2012; pp 22 53 and 162.","DOI":"10.1007\/978-3-642-29488-4"},{"key":"e_1_2_9_41_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jcat.2014.01.004"},{"key":"e_1_2_9_42_1","unstructured":"A.\u2005J. Shih Synthesis and Characterization of Copper-Exchanged Zeolite Catalysts and Kinetic Studies on NoxSelective Catalytic Reduction With Ammonia. Ph.D. thesis 2018."}],"container-title":["ChemPhysChem"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/chemistry-europe.onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/cphc.202400558","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,10,13]],"date-time":"2025-10-13T21:51:22Z","timestamp":1760392282000},"score":1,"resource":{"primary":{"URL":"https:\/\/chemistry-europe.onlinelibrary.wiley.com\/doi\/10.1002\/cphc.202400558"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024,8,26]]},"references-count":42,"journal-issue":{"issue":"18","published-print":{"date-parts":[[2024,9,16]]}},"alternative-id":["10.1002\/cphc.202400558"],"URL":"https:\/\/doi.org\/10.1002\/cphc.202400558","archive":["Portico"],"relation":{},"ISSN":["1439-4235","1439-7641"],"issn-type":[{"value":"1439-4235","type":"print"},{"value":"1439-7641","type":"electronic"}],"subject":[],"published":{"date-parts":[[2024,8,26]]},"assertion":[{"value":"2024-05-15","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2024-08-26","order":3,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}],"article-number":"e202400558"}}