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This perspective establishes a coupled structural\u2013electronic framework linking atom\u2013cluster interactions to catalytic behavior. Structural regulation of atom\u2013cluster proximity, coordination environment, cluster nuclearity, and active-site density determines the spatial organization and local bonding of active species. Electronic regulation through charge redistribution, orbital hybridization, spin-state modulation, and hydrogen-bond-network reorganization further governs intermediate adsorption, molecular activation, proton-transfer kinetics, and reaction pathways. Application of this framework to oxygen reduction reaction (ORR), carbon dioxide reduction reaction (CO2RR), nitrogen reduction reaction (NRR), electrocatalytic hydrodechlorination (EHDC), hydrogen evolution reaction (HER), oxygen evolution reaction (OER), and related systems clarifies reaction-specific links among atom\u2013cluster structures, electronic responses, key intermediates, and catalytic pathways. We further argue that major challenges lie in resolving catalytically relevant atom\u2013cluster structures under operating conditions and quantitatively establishing synergy rather than inferring it from performance enhancement alone. Future progress therefore requires operando characterization of working-state structures, quantitative descriptors of synergy, and precise control over cluster nuclearity, atom\u2013cluster proximity, and interfacial bonding for rational catalyst design.<\/jats:p>","DOI":"10.1021\/acs.jpclett.6c02027","type":"journal-article","created":{"date-parts":[[2026,8,11]],"date-time":"2026-08-11T13:01:37Z","timestamp":1786453297000},"page":"9494-9512","source":"Crossref","is-referenced-by-count":1,"title":["Synergistic\nCatalysis of Metal Single Atoms and Clusters:\nStructural\u2013Electronic Modulation of Catalytic Mechanisms and\nApplications"],"prefix":"10.1021","volume":"17","author":[{"given":"Zihang","family":"Liu","sequence":"first","affiliation":[{"name":"Nanjing University of Posts and Telecommunications , , ,","place":["Nanjing, China, 210023"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3742-4072","authenticated-orcid":true,"given":"Shiyan","family":"Wang","sequence":"additional","affiliation":[{"name":"Nanjing University of Posts and Telecommunications , , ,","place":["Nanjing, China, 210023"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Weiyao","family":"Hao","sequence":"additional","affiliation":[{"name":"Nanjing University of Posts and Telecommunications , , ,","place":["Nanjing, China, 210023"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6475-8839","authenticated-orcid":true,"given":"Xianghong","family":"Niu","sequence":"additional","affiliation":[{"name":"Nanjing University of Posts and Telecommunications , , ,","place":["Nanjing, China, 210023"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Longlu","family":"Wang","sequence":"additional","affiliation":[{"name":"Nanjing University of Posts and Telecommunications , , ,","place":["Nanjing, China, 210023"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3788-4757","authenticated-orcid":true,"given":"Qiang","family":"Zhao","sequence":"additional","affiliation":[{"name":"Nanjing University of Posts and Telecommunications , , ,","place":["Nanjing, China, 210023"]},{"name":"Nanjing University of Information Science & Technology , ,","place":["Nanjing, China, 210044"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,8,11]]},"reference":[{"key":"2026082008263775200_cit1","doi-asserted-by":"publisher","first-page":"634","DOI":"10.1038\/nchem.1095","article-title":"Single-atom\ncatalysis of CO oxidation using Pt1\/FeOx","volume":"3","author":"Qiao","year":"2011","journal-title":"Nat. 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