{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,29]],"date-time":"2026-10-29T19:49:49Z","timestamp":1793303389935,"version":"4.5.0"},"reference-count":59,"publisher":"Wiley","issue":"2","license":[{"start":{"date-parts":[[2024,11,28]],"date-time":"2024-11-28T00:00:00Z","timestamp":1732752000000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100008674","name":"Yazaki Memorial Foundation for Science and Technology","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100008674","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100008674","name":"Yazaki Memorial Foundation for Science and Technology","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100008674","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100008965","name":"Takahashi Industrial and Economic Research Foundation","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100008965","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100008659","name":"Kumagai Foundation for Science and Technology","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100008659","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100008663","name":"Ogasawara Foundation for the Promotion of Science and Engineering","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100008663","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Small Science"],"published-print":{"date-parts":[[2025,2]]},"abstract":"<jats:p>\nAtomically precise copper nanoclusters (Cu NCs) exhibit significant potential as catalysts for the electrocatalytic reduction of CO<jats:sub>2<\/jats:sub>. However, the range of products achievable with these NCs has been somewhat constrained. This study presents an innovative design strategy to enhance the catalytic activity of Cu NCs by engineering their active sites. These active sites are formed here by introducing defects on cubic Cu NCs through the partial dislocation of Cu atoms at their vertices, which creates surface ligand vacancies. This dislocation further refines the internal cationic geometry by altering cuprophilic interactions, leading to distinct modifications in the edges and vertices of the cubic geometry. These unique Cu(I) atom arrangements within the cluster effectively influence product specificity during electrochemical CO<jats:sub>2<\/jats:sub> reduction. Density functional theory calculations correlate the enhanced selectivity for CH<jats:sub>3<\/jats:sub>OH in [Cu<jats:sub>58<\/jats:sub>H<jats:sub>20<\/jats:sub>(SPr)<jats:sub>36<\/jats:sub>(PPh<jats:sub>3<\/jats:sub>)<jats:sub>7<\/jats:sub>]<jats:sup>2+<\/jats:sup> (Pr\u2009=\u2009CH<jats:sub>2<\/jats:sub>CH<jats:sub>2<\/jats:sub>CH<jats:sub>3<\/jats:sub>) NC to the increased reactivity of edge Cu atoms in binding CO and CHO intermediates, compared to [Cu<jats:sub>58<\/jats:sub>H<jats:sub>20<\/jats:sub>(SPr)<jats:sub>36<\/jats:sub>(PPh<jats:sub>3<\/jats:sub>)<jats:sub>8<\/jats:sub>]<jats:sup>2+<\/jats:sup> and [Cu<jats:sub>58<\/jats:sub>H<jats:sub>20<\/jats:sub>(SEt)<jats:sub>36<\/jats:sub>(PPh<jats:sub>3<\/jats:sub>)<jats:sub>6<\/jats:sub>]<jats:sup>2+<\/jats:sup> (Et\u2009=\u2009CH<jats:sub>2<\/jats:sub>CH<jats:sub>3<\/jats:sub>) NCs. Thus, this work underscores the potential of tailored structural designs of atomically precise nanocatalysts in directing electrochemical CO<jats:sub>2<\/jats:sub> reduction toward unconventional products.<\/jats:p>","DOI":"10.1002\/smsc.202400465","type":"journal-article","created":{"date-parts":[[2024,11,28]],"date-time":"2024-11-28T10:11:17Z","timestamp":1732788677000},"source":"Crossref","is-referenced-by-count":25,"title":["Highly Selective Methanol Synthesis Using Electrochemical CO<sub>2<\/sub> Reduction with Defect\u2010Engineered Cu<sub>58<\/sub> Nanoclusters"],"prefix":"10.1002","volume":"5","author":[{"given":"Sourav","family":"Biswas","sequence":"first","affiliation":[{"name":"Research Institute for Science &amp; Technology Tokyo University of Science  1\u20103 Kagurazaka, Shinjuku\u2010ku Tokyo 162\u20108601 Japan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Tomoya","family":"Tanaka","sequence":"additional","affiliation":[{"name":"Department of Applied Chemistry Tokyo University of Science  1\u20103 Kagurazaka, Shinjuku\u2010ku Tokyo 162\u20108601 Japan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Haohong","family":"Song","sequence":"additional","affiliation":[{"name":"Interdisciplinary Materials Science Vanderbilt University  Nashville TN 37235 USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Masaki","family":"Ogami","sequence":"additional","affiliation":[{"name":"Department of Applied Chemistry Tokyo University of Science  1\u20103 Kagurazaka, Shinjuku\u2010ku Tokyo 162\u20108601 Japan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yamato","family":"Shingyouchi","sequence":"additional","affiliation":[{"name":"Department of Applied Chemistry Tokyo University of Science  1\u20103 Kagurazaka, Shinjuku\u2010ku Tokyo 162\u20108601 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