{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,13]],"date-time":"2026-10-13T08:49:27Z","timestamp":1791881367323,"version":"4.3.4"},"reference-count":44,"publisher":"American Chemical Society (ACS)","license":[{"start":{"date-parts":[[2026,10,13]],"date-time":"2026-10-13T00:00:00Z","timestamp":1791849600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,10,13]],"date-time":"2026-10-13T00:00:00Z","timestamp":1791849600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,10,13]],"date-time":"2026-10-13T00:00:00Z","timestamp":1791849600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/501100012166","name":"National Key Research and Development Program of China","doi-asserted-by":"publisher","award":["2024YFA1509901"],"award-info":[{"award-number":["2024YFA1509901"]}],"id":[{"id":"10.13039\/501100012166","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["22203030"],"award-info":[{"award-number":["22203030"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["22572049"],"award-info":[{"award-number":["22572049"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Cu-modified CeO2(100) (Cu\/CeO2(100)) has been widely studied for NH3-selective catalytic oxidation (NH3-SCO), although most previous theoretical studies considered predefined Cu single atoms, Cu clusters, or CuOx species, leaving the oxygen-induced reconstruction of the active Cu\/CeO2 surface and its catalytic effect unclear. Here, we employ density functional theory calculations with on-site Coulomb interaction corrections (DFT + U) to identify the stable reconstructed Cu\/CeO2(100) under O2-rich conditions and elucidate the complete NH3 oxidation pathways. The calculations reveal that the unique \u201cpocket-like\u201d reconstructed CeO2(100) surface can drive the aggregation of the isolated Cu atoms into a stable Cu3O2 cluster within the pocket area. This restructuring generates active motifs comprising geometrically flexible CuO4 units and adjacent Ce3+ sites, and each CuO4 unit can facilitate the heterolytic NH3 dissociation to NH2*, while the Ce3+ site can activate O2 into superoxide (O2\u2013) species. The activated O2\u2013 species then reacts with NH2* to form stable NH2O* and O* intermediates. Moreover, a cooperative dynamic restructuring between NH2O* and nearby O* species gives rise to a distinctive Ce\u2500O\u2500NHx\u00b7\u00b7\u00b7O five-membered ring. This unique configuration enables a nearly barrierless (0.02 eV) proton transfer to produce NHO* and OH* species, ultimately driving the deep oxidation to form NO* and H2O*. These findings reveal a previously unrecognized pocket-confinement effect on Cu aggregation and redox-site cooperation on Cu\/CeO2(100), providing mechanistic guidance for the rational design of Cu\/CeO2-based NH3-SCO catalysts under oxygen-rich conditions.<\/jats:p>","DOI":"10.1021\/acsami.6c19046","type":"journal-article","created":{"date-parts":[[2026,10,12]],"date-time":"2026-10-12T23:01:44Z","timestamp":1791846104000},"source":"Crossref","is-referenced-by-count":0,"title":["Theoretical Insights into Stepwise NH3 Oxidation on Pocket-Reconstructed Cu\/CeO2(100) under Oxygen-Rich Conditions"],"prefix":"10.1021","author":[{"given":"Zi-Yi","family":"Guo","sequence":"first","affiliation":[{"name":"East China University of Science and Technology , , 130 Meilong Road , ,","place":["Shanghai, China, 200237"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6293-1474","authenticated-orcid":true,"given":"Zhi-Qiang","family":"Wang","sequence":"additional","affiliation":[{"name":"East China University of Science and Technology , , 130 Meilong Road , ,","place":["Shanghai, China, 200237"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9566-7427","authenticated-orcid":true,"given":"Xue-Qing","family":"Gong","sequence":"additional","affiliation":[{"name":"Shanghai Jiao Tong University , , 800 Dongchuan Road , ,","place":["Shanghai, China, 200240"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,10,13]]},"reference":[{"key":"2026101219013673200_cit1","doi-asserted-by":"publisher","DOI":"10.1016\/j.apsusc.2019.145064","article-title":"A study on the structure of tungsten by the addition of ceria: Effect of monomeric structure over W\/Ce\/TiO2 catalyst on the SCR reaction","volume":"507","author":"Kim","year":"2020","journal-title":"Appl. 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