{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,8]],"date-time":"2026-09-08T09:06:57Z","timestamp":1788858417299,"version":"build-2803163510"},"reference-count":25,"publisher":"American Chemical Society (ACS)","issue":"23","license":[{"start":{"date-parts":[[2020,11,12]],"date-time":"2020-11-12T00:00:00Z","timestamp":1605139200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/pubs.acs.org\/page\/policy\/authorchoice_termsofuse.html"}],"funder":[{"DOI":"10.13039\/501100008530","name":"European Regional Development Fund","doi-asserted-by":"publisher","award":["MAT2017-82288-C2-1-P"],"award-info":[{"award-number":["MAT2017-82288-C2-1-P"]}],"id":[{"id":"10.13039\/501100008530","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003329","name":"Ministerio de Econom?a y Competitividad","doi-asserted-by":"publisher","award":["MAT2017-82288-C2-1-P"],"award-info":[{"award-number":["MAT2017-82288-C2-1-P"]}],"id":[{"id":"10.13039\/501100003329","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003329","name":"Ministerio de Econom?a y Competitividad","doi-asserted-by":"publisher","award":["SEV-2016-0683"],"award-info":[{"award-number":["SEV-2016-0683"]}],"id":[{"id":"10.13039\/501100003329","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100007229","name":"Bijzonder Onderzoeksfonds","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100007229","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100010663","name":"H2020 European Research Council","doi-asserted-by":"publisher","award":["647755"],"award-info":[{"award-number":["647755"]}],"id":[{"id":"10.13039\/100010663","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100010663","name":"H2020 European Research Council","doi-asserted-by":"publisher","award":["671093"],"award-info":[{"award-number":["671093"]}],"id":[{"id":"10.13039\/100010663","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2020,12,3]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>The dynamic nature of the copper cations acting as active sites for selective catalytic reduction of nitrogen oxides with ammonia is investigated using a combined theoretical and spectroscopic approach. Ab initio molecular dynamics simulations of Cu-CHA catalysts in contact with reactants and intermediates at realistic operating conditions show that only ammonia is able to release Cu+ and Cu2+ cations from their positions coordinated to the zeolite framework, forming mobile Cu+(NH3)2 and Cu2+(NH3)4 complexes that migrate to the center of the cavity. Herein, we give evidence that such mobilization of copper cations modifies the vibrational fingerprint in the 800\u20131000 cm\u20131 region of the IR spectra. Bands associated with the lattice asymmetric T-O-T vibrations are perturbed by the presence of coordinated cations, and allow one to experimentally follow the dynamic reorganization of the active sites at operating conditions.<\/jats:p>","DOI":"10.1021\/acs.jpclett.0c03020","type":"journal-article","created":{"date-parts":[[2020,11,12]],"date-time":"2020-11-12T10:07:45Z","timestamp":1605175665000},"page":"10060-10066","source":"Crossref","is-referenced-by-count":44,"title":["Theoretical and Spectroscopic Evidence of the Dynamic\nNature of Copper Active Sites in Cu-CHA Catalysts under Selective\nCatalytic Reduction (NH3\u2013SCR\u2013NO\n                    <i>x<\/i>\n                    ) Conditions"],"prefix":"10.1021","volume":"11","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-4489-5411","authenticated-orcid":true,"given":"Reisel","family":"Millan","sequence":"first","affiliation":[{"name":"Instituto de Tecnologi\u0301a Qui\u0301mica, Universitat Polite\u0300cnica de Vale\u0300ncia-Consejo Superior de Investigaciones Cienti\u0301ficas , Avenida de los Naranjos s\/n , ,","place":["Vale\u0300ncia, Spain, 46022"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6735-0078","authenticated-orcid":true,"given":"Pieter","family":"Cnudde","sequence":"additional","affiliation":[{"name":"Ghent University , , Technologiepark 46 , ,","place":["Zwijnaarde, Belgium, 9052"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1529-4705","authenticated-orcid":true,"given":"Alexander E. J.","family":"Hoffman","sequence":"additional","affiliation":[{"name":"Ghent University , , Technologiepark 46 , ,","place":["Zwijnaarde, Belgium, 9052"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8420-1958","authenticated-orcid":true,"given":"Christian W.","family":"Lopes","sequence":"additional","affiliation":[{"name":"Universidade Federal do Rio Grande do Sul , , Bento Gonc\u0327alves Avenue 9500 , ,","place":["Porto Alegre, Brazil, 91501-970"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2058-3103","authenticated-orcid":true,"given":"Patricia","family":"Concepcio\u0301n","sequence":"additional","affiliation":[{"name":"Instituto de Tecnologi\u0301a Qui\u0301mica, Universitat Polite\u0300cnica de Vale\u0300ncia-Consejo Superior de Investigaciones Cienti\u0301ficas , Avenida de los Naranjos s\/n , ,","place":["Vale\u0300ncia, Spain, 46022"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2206-178X","authenticated-orcid":true,"given":"Veronique","family":"van Speybroeck","sequence":"additional","affiliation":[{"name":"Ghent University , , Technologiepark 46 , ,","place":["Zwijnaarde, Belgium, 9052"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6211-5888","authenticated-orcid":true,"given":"Mercedes","family":"Boronat","sequence":"additional","affiliation":[{"name":"Instituto de Tecnologi\u0301a Qui\u0301mica, Universitat Polite\u0300cnica de Vale\u0300ncia-Consejo Superior de Investigaciones Cienti\u0301ficas , Avenida de los Naranjos s\/n , ,","place":["Vale\u0300ncia, Spain, 46022"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2020,11,12]]},"reference":[{"key":"2026090315002577700_cit1","doi-asserted-by":"crossref","first-page":"123","DOI":"10.1007\/978-1-4899-8071-7_5","article-title":"Cu\/Zeolite\nSCR Catalysts for Automotive Diesel NOx Emission Control","volume-title":"Urea-SCR Technology for deNOx After Treatment of Diesel\nExhausts","author":"Chen","year":"2014"},{"key":"2026090315002577700_cit2","doi-asserted-by":"publisher","first-page":"7371","DOI":"10.1039\/C5CS00108K","article-title":"Recent Advances\nin Automotive Catalysis for NOx Emission Control by Small-Pore Microporous\nMaterials","volume":"44","author":"Beale","year":"2015","journal-title":"Chem. Soc. Rev."},{"key":"2026090315002577700_cit3","doi-asserted-by":"publisher","first-page":"3658","DOI":"10.1021\/acs.chemrev.5b00474","article-title":"Selective Transformation of Various\nNitrogen-Containing Exhaust Gases toward N2 over Zeolite Catalysts","volume":"116","author":"Zhang","year":"2016","journal-title":"Chem. Rev."},{"key":"2026090315002577700_cit4","doi-asserted-by":"publisher","first-page":"384","DOI":"10.1016\/j.jcat.2019.04.046","article-title":"Cu\/Chabazite\nCatalysts for \u2018Lean-Burn\u2019 Vehicle Emission Control","volume":"373","author":"Peden","year":"2019","journal-title":"J. Catal."},{"key":"2026090315002577700_cit5","doi-asserted-by":"publisher","first-page":"11828","DOI":"10.1002\/anie.201407030","article-title":"Isolation of the Copper Redox Steps in the Standard\nSelective Catalytic Reduction on Cu-SSZ-13","volume":"53","author":"Paolucci","year":"2014","journal-title":"Angew. Chem., Int. 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