{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,24]],"date-time":"2026-09-24T15:10:21Z","timestamp":1790262621173,"version":"4.1.0"},"reference-count":87,"publisher":"Wiley","license":[{"start":{"date-parts":[[2026,9,24]],"date-time":"2026-09-24T00:00:00Z","timestamp":1790208000000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"},{"start":{"date-parts":[[2026,9,24]],"date-time":"2026-09-24T00:00:00Z","timestamp":1790208000000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/doi.wiley.com\/10.1002\/tdm_license_1.1"}],"funder":[{"DOI":"10.13039\/501100006769","name":"Russian Science Foundation","doi-asserted-by":"publisher","award":["26\u201013\u201000498"],"award-info":[{"award-number":["26\u201013\u201000498"]}],"id":[{"id":"10.13039\/501100006769","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Small"],"abstract":"<jats:title>ABSTRACT<\/jats:title>\n                  <jats:p>The catalytic properties of bimetallic nanoclusters are governed by a complex interplay between their size, composition, chemical ordering, and interaction with the support. Here, we perform a comprehensive data\u2010driven computational study using the USPEX evolutionary algorithm for global structure prediction of Pt\u2013Au nanoclusters (up to 24 atoms), followed by high\u2010throughput screening for O and CO adsorption energy with MACE foundation model and simulations of chemical reactor. We combine about 12 000 density functional theory (DFT) calculations with a machine learning workflow that adds over 80 000 additional data points to enable extensive sampling of ground\u2010state and metastable isomers. Our analysis reveals that adsorption energies are primarily determined by local atomic composition of the active site rather than by the precise global\u2010minimum structure. Consequently, a representative set of low\u2010energy isomers provides the same adsorption information as the most stable clusters, which is crucial for experiments where monodisperse samples are difficult to obtain. We further demonstrate that a graphene substrate with a single carbon monovacancy strongly anchors cluster, enhances  adsorption, and lowers CO oxidation barriers by activating traditionally inert Au atoms. Molecular dynamics simulations of CO saturation show that the supported cluster undergoes adsorption\u2010induced reconstruction, with Pt atoms segregating to the surface, and that the support significantly alters the saturation profile compared to the free\u2010standing cluster. This work establishes that rational design of bimetallic catalysts must take into account for local site chemistry, dynamic synergy with the support, and practical relevance of isomer\u00a0ensembles.<\/jats:p>","DOI":"10.1002\/smll.75835","type":"journal-article","created":{"date-parts":[[2026,9,24]],"date-time":"2026-09-24T14:56:41Z","timestamp":1790261801000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Defect\u2010Enhanced Low\u2010Temperature CO Oxidation on Graphene\u2010Supported Pt\u2010Au Nanoclusters"],"prefix":"10.1002","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-8376-2999","authenticated-orcid":false,"given":"Ilya V.","family":"Chepkasov","sequence":"first","affiliation":[{"name":"Skolkovo Institute of Science and Technology Moscow Russian Federation"},{"name":"Bauman Moscow State Technical University Moscow Russian Federation"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2694-1709","authenticated-orcid":false,"given":"Viktor S.","family":"Baidyshev","sequence":"additional","affiliation":[{"name":"Skolkovo Institute of Science and Technology Moscow Russian Federation"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0007-1768-8728","authenticated-orcid":false,"given":"Aleksandra D.","family":"Radina","sequence":"additional","affiliation":[{"name":"Skolkovo Institute of Science and Technology Moscow Russian Federation"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Michail M.","family":"Lukanov","sequence":"additional","affiliation":[{"name":"Skolkovo Institute of Science and Technology Moscow Russian Federation"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9624-8104","authenticated-orcid":false,"given":"Vladimir S.","family":"Baturin","sequence":"additional","affiliation":[{"name":"CNRS\u2010Saint\u2010Gobain\u2010NIMS, IRL 3629, Laboratory for Innovative Key Materials and Structures (LINK) National Institute for Materials Science (NIMS) Tsukuba Ibaraki Japan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2252-625X","authenticated-orcid":false,"given":"Mikhail","family":"Lazarev","sequence":"additional","affiliation":[{"name":"HSE University Moscow Russia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8965-1800","authenticated-orcid":false,"given":"Nikita V.","family":"Ter\u2010Oganessian","sequence":"additional","affiliation":[{"name":"Institute of Physics Southern Federal University Rostov\u2010on\u2010Don Russian Federation"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4372-213X","authenticated-orcid":false,"given":"Alexey 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