{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,16]],"date-time":"2026-09-16T14:06:50Z","timestamp":1789567610019,"version":"build-2803163510"},"reference-count":37,"publisher":"Wiley","issue":"52","license":[{"start":{"date-parts":[[2026,7,29]],"date-time":"2026-07-29T00:00:00Z","timestamp":1785283200000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"},{"start":{"date-parts":[[2026,7,29]],"date-time":"2026-07-29T00:00:00Z","timestamp":1785283200000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/doi.wiley.com\/10.1002\/tdm_license_1.1"}],"funder":[{"DOI":"10.13039\/501100012166","name":"National Key Research and Development Program of China","doi-asserted-by":"publisher","award":["2023YFA1506902"],"award-info":[{"award-number":["2023YFA1506902"]}],"id":[{"id":"10.13039\/501100012166","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100012166","name":"National Key Research and Development Program of China","doi-asserted-by":"publisher","award":["2025YFA1016804"],"award-info":[{"award-number":["2025YFA1016804"]}],"id":[{"id":"10.13039\/501100012166","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["22302173"],"award-info":[{"award-number":["22302173"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100004731","name":"Natural Science Foundation of Zhejiang Province","doi-asserted-by":"publisher","award":["LQK26B030001"],"award-info":[{"award-number":["LQK26B030001"]}],"id":[{"id":"10.13039\/501100004731","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Small"],"published-print":{"date-parts":[[2026,9]]},"abstract":"<jats:title>ABSTRACT<\/jats:title>\n                  <jats:p>\n                    Single\u2010atom alloys greatly expand the design space of heterogeneous catalysts, yet adsorbate binding on these materials often cannot be captured by a single universal principle. Here, we show that oxygen binding on single\u2010atom alloys is instead governed by distinct adsorption regimes that arise from different physical origins. Using more than 1,000 density functional theory calculations, we combine interpretable machine learning with descriptor analysis to identify three governing mechanisms and define their domains of validity. Oxygen binding is controlled by the\n                    <jats:italic>d<\/jats:italic>\n                    \u2010band center theory on early transition metal hosts, follows the ten\u2010electron counting rule on late transition metal hosts, and is further modulated by coordination effects in a complementary structural regime. This regime\u2010based framework explains why conventional global models fail to capture adsorption trends across chemically diverse alloys. By accounting for distinct physical regimes, it enables more reliable prediction of oxygen binding and supports high\u2010throughput screening of single\u2010atom alloys. Our results establish adsorption\u2010regime mapping as a general strategy for interpretable catalyst discovery beyond single\u2010descriptor approaches.\n                  <\/jats:p>","DOI":"10.1002\/smll.74709","type":"journal-article","created":{"date-parts":[[2026,7,29]],"date-time":"2026-07-29T11:01:06Z","timestamp":1785322866000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Mapping Distinct Oxygen\u2010Binding Regimes in Single\u2010Atom Alloys"],"prefix":"10.1002","volume":"22","author":[{"given":"Xiaojuan","family":"Hu","sequence":"first","affiliation":[{"name":"Zhejiang Key Laboratory of Low\u2010Carbon Synthesis of Value\u2010Added Chemicals; School of Materials Science and Engineering Zhejiang University Hangzhou China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6576-2119","authenticated-orcid":false,"given":"Iftikhar","family":"Hussain","sequence":"additional","affiliation":[{"name":"Department of Mechanical Engineering City University of Hong Kong  Hong Kong China"},{"name":"Hong Kong Branch of National Precious Metals Material Engineering Research Center (NPMM) City University of Hong Kong  Hong Kong China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zhong\u2010Kang","family":"Han","sequence":"additional","affiliation":[{"name":"Zhejiang Key Laboratory of Low\u2010Carbon Synthesis of Value\u2010Added Chemicals; School of Materials Science and Engineering Zhejiang University Hangzhou 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