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Here, ab initio molecular dynamics simulations are used to investigate lattice O retention in 3d transition metal (M)-doped oxide-derived high-index Cu2O(200) surfaces. Dopant-dependent O dynamics reveal that O mobility varies with both dopant identity and proximity. Time-resolved bond evolution indicates that early to mid 3d metals form stronger and more stable M\u2013O bonds, while late transition metals exhibit weaker interactions. Consistently, higher O vacancy formation energies for early dopants confirm enhanced lattice O retention and structural stability, whereas late dopants promote O loss and surface reduction. These findings establish key structure\u2013stability relationships and can provide guidance for designing durable Cu2O-based catalysts for CO2RR.<\/jats:p>","DOI":"10.1021\/acsami.6c13427","type":"journal-article","created":{"date-parts":[[2026,9,23]],"date-time":"2026-09-23T21:02:15Z","timestamp":1790197335000},"page":"53475-53484","source":"Crossref","is-referenced-by-count":0,"title":["Dopant-Controlled Lattice Oxygen Stability in Oxide-Derived Cu2O Surface"],"prefix":"10.1021","volume":"18","author":[{"ORCID":"https:\/\/orcid.org\/0009-0001-1912-6856","authenticated-orcid":true,"given":"Priyanka","family":"Ghosh","sequence":"first","affiliation":[{"name":"Indian Institute of Technology Indore , , ,","place":["Indore, India, 453552"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9972-9947","authenticated-orcid":true,"given":"Biswarup","family":"Pathak","sequence":"additional","affiliation":[{"name":"Indian Institute of Technology Indore , , ,","place":["Indore, India, 453552"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,9,23]]},"reference":[{"issue":"12","key":"2026100711092445900_cit1","doi-asserted-by":"publisher","first-page":"7610","DOI":"10.1021\/acs.chemrev.8b00705","article-title":"Progress and Perspectives of Electrochemical CO2 Reduction on Copper in Aqueous Electrolyte","volume":"119","author":"Nitopi","year":"2019","journal-title":"Chem. 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