{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,14]],"date-time":"2026-09-14T22:38:56Z","timestamp":1789425536289,"version":"build-2803163510"},"reference-count":76,"publisher":"Wiley","issue":"36","license":[{"start":{"date-parts":[[2025,7,8]],"date-time":"2025-07-08T00:00:00Z","timestamp":1751932800000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"},{"start":{"date-parts":[[2025,7,8]],"date-time":"2025-07-08T00:00:00Z","timestamp":1751932800000},"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"}]}],"content-domain":{"domain":["advanced.onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Advanced Science"],"published-print":{"date-parts":[[2025,9]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>\n                    Dual\u2010atom catalysts (DACs) embedded in nitrogen\u2010doped graphene have been widely studied for electrochemical CO\n                    <jats:sub>2<\/jats:sub>\n                    reduction (CO\n                    <jats:sub>2<\/jats:sub>\n                    R), primarily yielding CO. However, achieving selectivity for C1 hydrocarbons remains challenging. Here, 32 Janus DACs (J\u2010M'M) are designed and investigated for CO\n                    <jats:sub>2<\/jats:sub>\n                    R using density functional theory (DFT) calculations, identifying 13 capable of producing methanol and methane. Notably, J\u2010FeCo and J\u2010CoNi exhibit favorable limiting potentials (\u22120.38 and \u22120.45 V vs. RHE) for CH\n                    <jats:sub>3<\/jats:sub>\n                    OH and CH\n                    <jats:sub>4<\/jats:sub>\n                    production, respectively, based on constant\u2010potential calculations. Compared to normal DACs (N\u2010M'M), Janus DACs demonstrate enhanced initial CO\n                    <jats:sub>2<\/jats:sub>\n                    hydrogenation and stronger CO adsorption. Oxygen coordination in J\u2010FeCo and J\u2010CoNi induces a downshift\/upshift of majority\u2010\/minority\u2010spin energy levels of d\n                    <jats:sub>z2<\/jats:sub>\n                    , d\n                    <jats:sub>yz<\/jats:sub>\n                    , and d\n                    <jats:sub>xz<\/jats:sub>\n                    orbitals toward the Fermi level relative to N\u2010FeCo and N\u2010CoNi, strengthening the bonding state and weakening the antibonding state, thereby improving CO adsorption. Furthermore, an effective descriptor based on atomic features is identified to evaluate *CO binding strength. This work highlights the critical role of partial oxygen coordination in DACs for C1 hydrocarbons production and proposes a robust descriptor to guide the design of related catalysts.\n                  <\/jats:p>","DOI":"10.1002\/advs.202507849","type":"journal-article","created":{"date-parts":[[2025,7,8]],"date-time":"2025-07-08T03:04:43Z","timestamp":1751943883000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":6,"title":["Electrochemical CO\n                    <sub>2<\/sub>\n                    Reduction on Janus Dual\u2010Atom Catalysts: Critical Role of Oxygen Coordination and an Effective Descriptor"],"prefix":"10.1002","volume":"12","author":[{"ORCID":"https:\/\/orcid.org\/0009-0004-9803-6745","authenticated-orcid":false,"given":"Hongling","family":"Liu","sequence":"first","affiliation":[{"name":"Institute of Applied Physics and Materials Engineering University of Macau  Macao SAR 999708 P. R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zhichao","family":"Yu","sequence":"additional","affiliation":[{"name":"Institute of Applied Physics and Materials Engineering University of Macau  Macao SAR 999708 P. R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jia","family":"Zhao","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Photocatalysis on Energy and Environment College of Chemistry Fuzhou University  Fuzhou 350116 P. R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Weng Fai","family":"Ip","sequence":"additional","affiliation":[{"name":"Department of Physics and Chemistry Faculty of Science and Technology University of Macau  Macao SAR 999078 P. R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sen","family":"Lin","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Photocatalysis on Energy and Environment College of Chemistry Fuzhou University  Fuzhou 350116 P. R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6515-4970","authenticated-orcid":false,"given":"Hui","family":"Pan","sequence":"additional","affiliation":[{"name":"Institute of Applied Physics and Materials Engineering University of Macau  Macao SAR 999708 P. R. China"},{"name":"Department of Physics and Chemistry Faculty of Science and Technology University of Macau  Macao SAR 999078 P. R. 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