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In this work an atomic level modification of a Au<jats:sub>23<\/jats:sub> NC is made by substituting two surface Au atoms with two Cd atoms, and it enhances the CO<jats:sub>2<\/jats:sub>RR selectivity to 90\u201395\u2009% at the applied potential between \u22120.5 to \u22120.9\u2005V, which is doubled compared to that of the undoped Au<jats:sub>23<\/jats:sub>. Additionally, the Cd\u2010doped Au<jats:sub>19<\/jats:sub>Cd<jats:sub>2<\/jats:sub> exhibits the highest CO<jats:sub>2<\/jats:sub>RR activity (2200\u2005mA\u2009mg<jats:sup>\u22121<\/jats:sup> at \u22121.0\u2005V vs. RHE) among the reported NCs. This synergetic effect between Au and Cd is remarkable. Density\u2010functional theory calculations reveal that the exposure of a sulfur active site upon partial ligand removal provides an energetically feasible CO<jats:sub>2<\/jats:sub>RR pathway. The thermodynamic energy barrier for CO formation is 0.74\u2005eV lower on Au<jats:sub>19<\/jats:sub>Cd<jats:sub>2<\/jats:sub> than on Au<jats:sub>23<\/jats:sub>. These results reveal that Cd doping can boost the CO<jats:sub>2<\/jats:sub>RR performance of Au NCs by modifying the surface geometry and electronic structure, which further changes the intermediate binding energy. This work offers insights into the surface doping mechanism of the CO<jats:sub>2<\/jats:sub>RR and bimetallic synergism.<\/jats:p>","DOI":"10.1002\/anie.202016129","type":"journal-article","created":{"date-parts":[[2020,12,22]],"date-time":"2020-12-22T17:45:37Z","timestamp":1608659137000},"page":"6351-6356","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":211,"title":["Boosting CO<sub>2<\/sub> Electrochemical Reduction with Atomically Precise Surface Modification on Gold Nanoclusters"],"prefix":"10.1002","volume":"60","author":[{"given":"Site","family":"Li","sequence":"first","affiliation":[{"name":"Department of Chemistry Carnegie Mellon University  Pittsburgh PA 15213 USA"},{"name":"National Energy Technology Laboratory (NETL) United States Department of Energy  Pittsburgh PA USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Anantha Venkataraman","family":"Nagarajan","sequence":"additional","affiliation":[{"name":"Department of Chemical Engineering University of Pittsburgh  Pittsburgh PA 15261 USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Dominic R.","family":"Alfonso","sequence":"additional","affiliation":[{"name":"National Energy Technology Laboratory (NETL) United States Department of Energy  Pittsburgh PA USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mingkang","family":"Sun","sequence":"additional","affiliation":[{"name":"Department of Chemistry Carnegie Mellon University  Pittsburgh PA 15213 USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Douglas R.","family":"Kauffman","sequence":"additional","affiliation":[{"name":"National Energy Technology Laboratory (NETL) United States Department of Energy  Pittsburgh PA 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