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Herein, this study explores Cu\u2010based molecular hybrids with defined structures to establish structure\u2010activity relationships in CO\n                    <jats:sub>2<\/jats:sub>\n                    \u2010C\n                    <jats:sub>2+<\/jats:sub>\n                    electrocatalysis, where a Ni(II) phthalocyanine anchored on Cu\n                    <jats:sub>2<\/jats:sub>\n                    O nanocubes via 2\u2010(3\u2010thienyl)ethoxy groups outperforms its Co(II) analog and unmodified prototype in C\n                    <jats:sub>2+<\/jats:sub>\n                    synthesis (78.3% selectivity, 330\u00a0mA\n                    <jats:sup>.<\/jats:sup>\n                    cm\n                    <jats:sup>\u22122<\/jats:sup>\n                    ), rivaling top catalysts. Structural analysis revealed the functional 2\u2010(3\u2010thienyl)ethoxy anchors pose superior Cu\n                    <jats:sub>2<\/jats:sub>\n                    O affinity to retain the Cu(I) structure and the grafted metal phthalocyanines during catalysis. Such stabilized and well\u2010defined catalyst structures enable the structure\u2010activity relationship unveiled by in situ spectroscopies and theoretical calculations. The results show that the synergy between the molecular metal centers and surface Cu atoms fine\u2010tunes the energy barriers for both CO transfer and *OCCO hydrogenation, which are minimized by the optimal Cu\u2010S\u2010Ni coordination endowing abundant Cu(I)Cu(0)\u2010paired active sites with an electron\u2010rich Ni center. This work demonstrates the essential role of metal\u2010ligand cooperativity in C\u2010C coupling and successfully bridges mechanistic insights with catalyst design for efficient CO\n                    <jats:sub>2<\/jats:sub>\n                    \u2010C\n                    <jats:sub>2+<\/jats:sub>\n                    conversion.\n                  <\/jats:p>","DOI":"10.1002\/exp2.70231","type":"journal-article","created":{"date-parts":[[2026,10,14]],"date-time":"2026-10-14T03:11:30Z","timestamp":1791947490000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Unveiling Structure\u2010Activity Relationship With Structurally Defined and Stabilized Cu\u2010Based Molecular Hybrid Electrocatalysts in CO\n                    <sub>2<\/sub>\n                    Electroreduction"],"prefix":"10.1002","author":[{"given":"Jian\u2010Hao","family":"Wu","sequence":"first","affiliation":[{"name":"School of Chemical Engineering and Technology and Southern Marine Science and Engineering Guangdong Laboratory (Zhuhai) Sun Yat\u2010sen University  Zhuhai China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zhi\u2010Mei","family":"Luo","sequence":"additional","affiliation":[{"name":"Instrumental Analysis &amp; Research Center (Zhuhai) Sun Yat\u2010sen University  Zhuhai China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Rong\u2010Jie","family":"Guo","sequence":"additional","affiliation":[{"name":"School of Chemical Engineering and Technology and Southern Marine Science and Engineering Guangdong Laboratory (Zhuhai) Sun Yat\u2010sen University  Zhuhai China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jia\u2010Wei","family":"Wang","sequence":"additional","affiliation":[{"name":"School of Chemical Engineering and Technology and Southern Marine Science and Engineering Guangdong Laboratory (Zhuhai) Sun Yat\u2010sen University  Zhuhai 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