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Single\u2010atom catalysts (SACs), featuring isolated metal centers and weaker adsorbate binding than extended metals, are widely regarded as ideal NH\n                    <jats:sub>2<\/jats:sub>\n                    OH\u2010selective catalysts. However, the recent observation of NH\n                    <jats:sub>2<\/jats:sub>\n                    OH production on highly reactive metals challenges this conventional viewpoint and indicates that SACs are not indispensable in hydroxylamine electrosynthesis. Here, we establish a unified picture in which electronic confinement induces single\u2010atom functionality that underlies NH\n                    <jats:sub>2<\/jats:sub>\n                    OH selectivity. Specifically, our constant\u2010potential simulations identify the competition between *HNO and *NOH formation as a key determinant of NH\n                    <jats:sub>2<\/jats:sub>\n                    OH versus NH\n                    <jats:sub>3<\/jats:sub>\n                    selectivity, with preferential *HNO formation directing the reaction toward NH\n                    <jats:sub>2<\/jats:sub>\n                    OH production. Grand canonical Monte Carlo simulations further reveal that highly reactive metals undergo operando surface restructuring, generating isolated metal centers that acquire single\u2010atom functionality and preferentially stabilize *HNO. Electronic structure analysis uncovers a unified origin of *HNO preference: heteroatom coordination induces strong orbital hybridization, narrowing the metal d\u2010band and localizing the electronic states of the isolated metal centers. This electronic confinement enables balanced *HNO\u2010metal interactions while preserving the intramolecular N\u2500O bond, thereby stabilizing *HNO and promoting NH\n                    <jats:sub>2<\/jats:sub>\n                    OH selectivity. These findings establish electronic confinement as a promising and general design principle for developing NH\n                    <jats:sub>2<\/jats:sub>\n                    OH\u2010selective electrocatalysts beyond predefined SACs.\n                  <\/jats:p>","DOI":"10.1002\/anie.1983375","type":"journal-article","created":{"date-parts":[[2026,9,23]],"date-time":"2026-09-23T05:58:18Z","timestamp":1790143098000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Electronic Confinement Induced Single Atom Functionality in Hydroxylamine Synthesis Unveiled by Constant Potential Simulation"],"prefix":"10.1002","author":[{"given":"Changgeng","family":"Wei","sequence":"first","affiliation":[{"name":"Institute For Theoretical Physics and Bremen Center For Computational Materials Science University of Bremen Bremen 28359 Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Huan","family":"Li","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Catalysis Dalian National Laboratory For Clean Energy Dalian Institute of Chemical Physics Chinese Academy of Sciences  Dalian P. R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Qianxiao","family":"Wang","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Catalysis Dalian National Laboratory For Clean Energy Dalian Institute of Chemical Physics Chinese Academy of Sciences  Dalian P. R. China"},{"name":"University of Chinese Academy of Sciences  Beijing P. R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Chenyu","family":"Yang","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Catalysis Dalian National Laboratory For Clean Energy Dalian Institute of Chemical Physics Chinese Academy of Sciences  Dalian P. R. China"},{"name":"University of Chinese Academy of Sciences  Beijing P. R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Thomas","family":"Frauenheim","sequence":"additional","affiliation":[{"name":"School of Science Constructor University  Bremen Germany"},{"name":"Institute For Advanced Study Chengdu University  Chengdu P. R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1779-6140","authenticated-orcid":false,"given":"Jianping","family":"Xiao","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Catalysis Dalian National Laboratory For Clean Energy Dalian Institute of Chemical Physics Chinese Academy of Sciences  Dalian P. R. China"},{"name":"University of Chinese Academy of Sciences  Beijing P. R. 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