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However, identifying the atomistic origin of their structure\u2013activity relationship is hindered by the dynamic nature of the active sites under operando conditions. Herein, we combine grand-canonical ensemble density functional theory and explicit-solvent ab initio molecular dynamics to reveal a potential-gated transient single-adatom mechanism in the atomically dispersed inverse Zn1Ox\/Cu catalyst. We demonstrate that the O-coordinated Zn sites on Cu surfaces undergo in situ reduction at cathodic potentials, transforming into transient metallic Zn single adatoms, which are robustly stabilized via Zn\u2013Cu electronic coupling and interfacial solvent confinement. This transient single adatom structurally preorganizes the chemisorbed CO2 intermediate via asymmetric polarization and redirects protonation toward a solvent-exposed oxygen, thereby creating a geometry-enabled pathway unavailable on pristine Cu or with embedded Zn single atoms. This distinct reaction geometry lowers the rate-determining protonation barrier while avoiding the promotion of the competing hydrogen evolution reaction. These findings suggest electrochemically gated transient single adatoms as a design strategy for highly efficient and selective electrocatalysis.<\/jats:p>","DOI":"10.1021\/jacs.6c10715","type":"journal-article","created":{"date-parts":[[2026,7,23]],"date-time":"2026-07-23T15:32:38Z","timestamp":1784820758000},"page":"32691-32700","source":"Crossref","is-referenced-by-count":0,"title":["Potential-Gated Transient\nZn Single Adatoms on the\nInverse Zn1O\n                    <i>x<\/i>\n                    \/Cu Catalyst Steer\nEfficient Electroreduction of CO2"],"prefix":"10.1021","volume":"148","author":[{"given":"Ningyao","family":"Xiang","sequence":"first","affiliation":[{"name":"Tsinghua University , , ,","place":["Beijing, China, 100084"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6319-7689","authenticated-orcid":true,"given":"Yun-Ze","family":"Qiu","sequence":"additional","affiliation":[{"name":"Tsinghua University , , ,","place":["Beijing, China, 100084"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jiangshan","family":"He","sequence":"additional","affiliation":[{"name":"Tsinghua University , , ,","place":["Beijing, China, 100084"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8456-3980","authenticated-orcid":true,"given":"Jun","family":"Li","sequence":"additional","affiliation":[{"name":"Tsinghua University , , ,","place":["Beijing, China, 100084"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9399-1584","authenticated-orcid":true,"given":"Hai","family":"Xiao","sequence":"additional","affiliation":[{"name":"Tsinghua University , , ,","place":["Beijing, China, 100084"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,7,23]]},"reference":[{"issue":"8","key":"2026080511124844700_cit1","doi-asserted-by":"publisher","first-page":"648","DOI":"10.1038\/s41929-019-0306-7","article-title":"Designing materials for electrochemical\ncarbon dioxide recycling","volume":"2","author":"Ross","year":"2019","journal-title":"Nat. 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