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However, the sluggish kinetics of the sixteen\u2010electron transfer and unclear mechanistic understanding strongly impede its development. Here, combined experimental and computational approaches are employed to screen a series of metal phthalocyanine as model catalysts (MPcs, M = Zn, Co, Ni, Cu, and Fe) to uncover the activity\u2010selectivity trends in electrochemical CO\n                    <jats:sub>2<\/jats:sub>\n                    NO\n                    <jats:sub>3<\/jats:sub>\n                    RR. The\u00a0theoretical simulations reveal that the thermodynamics of urea synthesis is significantly influenced by key intermediates, where the enhanced adsorption of *HOOCNO, coupled with reduced adsorptions of *N and *COOH, and moderate adsorption of *H\n                    <jats:sub>2<\/jats:sub>\n                    O, can significantly promote the urea production. \u0394G\n                    <jats:sub>*HOOCNO<\/jats:sub>\n                    \u2212\u0394G\n                    <jats:sub>*N<\/jats:sub>\n                    \u2212\u0394G\n                    <jats:sub>*COOH<\/jats:sub>\n                    +\u0394G\n                    <jats:sub>*H2O<\/jats:sub>\n                    as a potential descriptor is proposed for predicting the efficiency of CO\n                    <jats:sub>2<\/jats:sub>\n                    NO\n                    <jats:sub>3<\/jats:sub>\n                    RR toward urea formation. The findings provide systematic guidance for the future design of high\u2010efficiency catalysts for urea electrosynthesis, addressing a crucial need for sustainable nitrogen fixation.\n                  <\/jats:p>","DOI":"10.1002\/advs.202501882","type":"journal-article","created":{"date-parts":[[2025,5,9]],"date-time":"2025-05-09T02:39:47Z","timestamp":1746758387000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":5,"title":["Activity\u2010Selectivity Trends in Electrochemical Urea Synthesis: Co\u2010Reduction of CO\n                    <sub>2<\/sub>\n                    and Nitrates Over Single\u2010Site Catalysts"],"prefix":"10.1002","volume":"12","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-0464-3655","authenticated-orcid":false,"given":"Qinglan","family":"Zhao","sequence":"first","affiliation":[{"name":"Department of Chemical and Biological Engineering The Hong Kong University of Science and Technology  Clear Water Bay, Kowloon Hong Kong P. R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yushen","family":"Liu","sequence":"additional","affiliation":[{"name":"Department of Chemical and Biological Engineering The Hong Kong University of Science and Technology  Clear Water Bay, Kowloon Hong Kong P. R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yuan","family":"Zhang","sequence":"additional","affiliation":[{"name":"Department of Chemical and Biological Engineering The Hong Kong University of Science and Technology  Clear Water Bay, Kowloon Hong Kong P. R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Shangqian","family":"Zhu","sequence":"additional","affiliation":[{"name":"School of Chemistry and Chemical Engineering Southeast University  Jiangning District Nanjing Jiangsu 211189 P. R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hongming","family":"Xu","sequence":"additional","affiliation":[{"name":"Department of Chemical and Biological Engineering The Hong Kong University of Science and Technology  Clear Water Bay, Kowloon Hong Kong P. R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mohammad","family":"Farhadpour","sequence":"additional","affiliation":[{"name":"Department of Chemical and Biological Engineering The Hong Kong University of Science and Technology  Clear Water Bay, Kowloon Hong Kong P. R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Fei","family":"Xiao","sequence":"additional","affiliation":[{"name":"Department of Chemical and Biological Engineering The Hong Kong University of Science and Technology  Clear Water Bay, Kowloon Hong Kong P. R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Minghui","family":"Xing","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Organic\u2010Inorganic Composites Beijing University of Chemical Technology  Beijing 100029 P. R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Dapeng","family":"Cao","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Organic\u2010Inorganic Composites Beijing University of Chemical Technology  Beijing 100029 P. R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5895-4972","authenticated-orcid":false,"given":"Xueping","family":"Qin","sequence":"additional","affiliation":[{"name":"Department of Energy Conversion and Storage Technical University of Denmark  Lyngby 2800 Kgs. Denmark"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1484-0284","authenticated-orcid":false,"given":"Tejs","family":"Vegge","sequence":"additional","affiliation":[{"name":"Department of Energy Conversion and Storage Technical University of Denmark  Lyngby 2800 Kgs. Denmark"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4496-0057","authenticated-orcid":false,"given":"Minhua","family":"Shao","sequence":"additional","affiliation":[{"name":"Department of Chemical and Biological Engineering The Hong Kong University of Science and Technology  Clear Water Bay, Kowloon Hong Kong P. R. China"},{"name":"Energy Institute, Chinese National Engineering Research Center for Control &amp; Treatment of Heavy Metal Pollution, and CIAC\u2010HKUST Joint Laboratory for Hydrogen Energy The Hong Kong University of Science and Technology  Kowloon Hong Kong P. R. China"},{"name":"CIAC\u2010HKUST Joint Laboratory for Hydrogen Energy, Energy Institute The Hong Kong University of Science and Technology  Clear Watery Bay, Kowloon Hong Kong 999077 P. R. China"},{"name":"Guangzhou Key Laboratory of Electrochemical Energy Storage Technologies, Fok Ying Tung Research Institute The Hong Kong University of Science and Technology  Guangzhou Guangdong 511458 P. R. 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