{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,29]],"date-time":"2026-09-29T11:02:57Z","timestamp":1790679777488,"version":"4.1.0"},"reference-count":39,"publisher":"Wiley","license":[{"start":{"date-parts":[[2026,9,29]],"date-time":"2026-09-29T00:00:00Z","timestamp":1790640000000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"},{"start":{"date-parts":[[2026,9,29]],"date-time":"2026-09-29T00:00:00Z","timestamp":1790640000000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/doi.wiley.com\/10.1002\/tdm_license_1.1"}],"funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["22461160253"],"award-info":[{"award-number":["22461160253"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["22373017"],"award-info":[{"award-number":["22373017"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Angew Chem Int Ed"],"abstract":"<jats:title>ABSTRACT<\/jats:title>\n                  <jats:p>\n                    The atomic\u2010scale identification of active sites in Cu\/ZnO catalysts for CO\n                    <jats:sub>2<\/jats:sub>\n                    hydrogenation to methanol remains a longstanding challenging, owing to their dynamic transformation into poorly defined ensembles under working conditions. The interactions between adsorbates and active sites are the key driving force behind this interfacial evolution. Herein, we develop an iterative molecular dynamics sampling approach by integrating density functional theory, ab initio molecular dynamics, and genetic algorithm optimization to effectively capture the Cu\/ZnO interface ensembles under reaction conditions, as induced by adsorbates such as CO\n                    <jats:sub>2<\/jats:sub>\n                    and H species. We find that specific interfacial active\u2010site configurations lower the activation barrier for formate formation through distinct electronic and geometric features, which we define as the peripheral state effect. This effect substantially improves the agreement between the calculated and experimental turnover frequencies, reducing the several\u2010orders\u2010of\u2010magnitude discrepancy typically observed with conventional ground\u2010state models. Furthermore, we propose a dynamic evolvability principle, showing that low\u2010coordination Cu clusters better exploit the peripheral state effect owing to their greater structural flexibility, whereas high\u2010coordination clusters are limited by reduced adaptability. This work provides a dynamic framework for understanding Cu\/ZnO active sites and designing catalysts beyond static models.\n                  <\/jats:p>","DOI":"10.1002\/anie.8282561","type":"journal-article","created":{"date-parts":[[2026,9,29]],"date-time":"2026-09-29T10:34:42Z","timestamp":1790678082000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Dynamic Evolution Redefines the Active Site of Cu\/ZnO for Methanol Synthesis Through Iterative Molecular Dynamics Sampling"],"prefix":"10.1002","author":[{"given":"Peng","family":"Li","sequence":"first","affiliation":[{"name":"State Key Laboratory of Chemistry for NBC Hazards Protection, College of Chemistry Fuzhou University  Fuzhou China"},{"name":"State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry Fuzhou University  Fuzhou China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0006-9962-5984","authenticated-orcid":false,"given":"Lulu","family":"Chen","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Chemistry for NBC Hazards Protection, College of Chemistry Fuzhou University  Fuzhou China"},{"name":"State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry Fuzhou University  Fuzhou China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xianzhi","family":"Fu","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Chemistry for NBC Hazards Protection, College of Chemistry Fuzhou University  Fuzhou China"},{"name":"State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry Fuzhou University  Fuzhou China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2288-5415","authenticated-orcid":false,"given":"Sen","family":"Lin","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Chemistry for NBC Hazards Protection, College of Chemistry Fuzhou University  Fuzhou China"},{"name":"State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry Fuzhou University  Fuzhou China"},{"name":"Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry  Xiamen China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2026,9,29]]},"reference":[{"key":"e_1_2_8_2_1","first-page":"243","volume-title":"Advances in Catalysis","author":"Klier K.","year":"1982"},{"key":"e_1_2_8_3_1","doi-asserted-by":"crossref","DOI":"10.1038\/ncomms13057","article-title":"Structure Sensitivity of Cu and CuZn Catalysts Relevant to Industrial Methanol Synthesis","volume":"7","author":"Van Den Berg R.","year":"2016","journal-title":"Nature Communications"},{"key":"e_1_2_8_4_1","doi-asserted-by":"publisher","DOI":"10.1021\/cs300008g"},{"key":"e_1_2_8_5_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41467\u2010020\u201017631\u20105"},{"key":"e_1_2_8_6_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41467\u2010020\u201016342\u20101"},{"key":"e_1_2_8_7_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.aal3573"},{"key":"e_1_2_8_8_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.abj7747"},{"key":"e_1_2_8_9_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202213024"},{"key":"e_1_2_8_10_1","doi-asserted-by":"crossref","first-page":"893","DOI":"10.1126\/science.1219831","article-title":"The Active Site of Methanol Synthesis Over Cu\/ZnO\/Al2O3 Industrial Catalysts","volume":"336","author":"Behrens 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