{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,4]],"date-time":"2026-09-04T09:13:00Z","timestamp":1788513180374,"version":"build-2803163510"},"reference-count":55,"publisher":"American Chemical Society (ACS)","issue":"5","license":[{"start":{"date-parts":[[2019,5,1]],"date-time":"2019-05-01T00:00:00Z","timestamp":1556668800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/pubs.acs.org\/page\/policy\/authorchoice_ccbyncnd_termsofuse.html"}],"funder":[{"DOI":"10.13039\/501100001659","name":"Deutsche Forschungsgemeinschaft","doi-asserted-by":"crossref","id":[{"id":"10.13039\/501100001659","id-type":"DOI","asserted-by":"crossref"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2019,5,31]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>We computationally investigate the mechanism of the reduction half-cycle of the selective catalytic reduction of nitrogen oxides with ammonia. We compare both Fe- and Cu-exchanged zeolite catalysts and aim at exploring all accessible reaction pathways. From our calculations, a comprehensive picture emerges that unifies several previous mechanistic proposals. We find that both for Fe and for Cu catalysts different reaction pathways are feasible but some of the possible reaction pathways differ in these two cases. Our computational results provide a basis for the interpretation of in situ spectroscopic investigations that can possibly distinguish the different mechanistic pathways.<\/jats:p>","DOI":"10.1021\/acsomega.9b00600","type":"journal-article","created":{"date-parts":[[2019,5,1]],"date-time":"2019-05-01T13:41:32Z","timestamp":1556718092000},"page":"7987-7993","source":"Crossref","is-referenced-by-count":13,"title":["Computational Insights into the Mechanism of the Selective\nCatalytic Reduction of NO\n                    <i>x<\/i>\n                    : Fe- versus\nCu-Exchanged Zeolite Catalysts"],"prefix":"10.1021","volume":"4","author":[{"given":"Julian","family":"Rudolph","sequence":"first","affiliation":[{"name":"Technische Universita\u0308t Braunschweig , , Gau\u00dfstra\u00dfe 17 , ,","place":["Braunschweig, Germany, 38106"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6227-8476","authenticated-orcid":true,"given":"Christoph R.","family":"Jacob","sequence":"additional","affiliation":[{"name":"Technische Universita\u0308t Braunschweig , , Gau\u00dfstra\u00dfe 17 , ,","place":["Braunschweig, Germany, 38106"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2019,5,1]]},"reference":[{"key":"2026090322101246000_cit1","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1016\/S0926-3373(98)00040-X","article-title":"Chemical and mechanistic\naspects of the selective catalytic reduction of NOx by\nammonia over oxide catalysts: A review","volume":"18","author":"Busca","year":"1998","journal-title":"Appl.\nCatal., B"},{"key":"2026090322101246000_cit2","doi-asserted-by":"publisher","first-page":"335","DOI":"10.1016\/S0920-5861(00)00299-6","article-title":"Urea-SCR:\na promising technique to\nreduce NOx emissions from automotive diesel engines","volume":"59","author":"Koebel","year":"2000","journal-title":"Catal. 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