{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,4]],"date-time":"2026-09-04T10:07:26Z","timestamp":1788516446336,"version":"build-2803163510"},"reference-count":48,"publisher":"MDPI AG","issue":"3","license":[{"start":{"date-parts":[[2025,1,28]],"date-time":"2025-01-28T00:00:00Z","timestamp":1738022400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"National Natural Science Foundation of China","award":["22205016"],"award-info":[{"award-number":["22205016"]}]},{"name":"National Natural Science Foundation of China","award":["00007728"],"award-info":[{"award-number":["00007728"]}]},{"name":"National Natural Science Foundation of China","award":["FRF-TP-22-097A1"],"award-info":[{"award-number":["FRF-TP-22-097A1"]}]},{"name":"Fundamental Research Funds for the Central Universities, China","award":["22205016"],"award-info":[{"award-number":["22205016"]}]},{"name":"Fundamental Research Funds for the Central Universities, China","award":["00007728"],"award-info":[{"award-number":["00007728"]}]},{"name":"Fundamental Research Funds for the Central Universities, China","award":["FRF-TP-22-097A1"],"award-info":[{"award-number":["FRF-TP-22-097A1"]}]},{"name":"Fundamental Research Funds for the Central Universities","award":["22205016"],"award-info":[{"award-number":["22205016"]}]},{"name":"Fundamental Research Funds for the Central Universities","award":["00007728"],"award-info":[{"award-number":["00007728"]}]},{"name":"Fundamental Research Funds for the Central Universities","award":["FRF-TP-22-097A1"],"award-info":[{"award-number":["FRF-TP-22-097A1"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Materials"],"abstract":"<jats:p>The electrochemical reduction of carbon dioxide (CO2) at room temperature into industrial chemicals and energy products offers a promising strategy to mitigate atmospheric greenhouse gas emissions. In this study, bismuthene was employed as a catalyst for CO2 reduction reaction (CO2RR). Through first-principles calculations, we evaluated the CO2RR catalytic activities of bismuth (Bi) on the (001) and (012) surfaces, analyzing the mechanisms underlying these activities. Surface energy calculations for monolayer and multilayer bismuthene confirmed that monolayer bismuthene is stable and suitable for catalytic applications. Adsorption free energies of intermediates showed that formic acid is the primary product. Furthermore, it is found that the Bi(012) surface has a lower free energy barrier than Bi(001) in the CO2RR process, representing the higher catalytic activity. These results provide theoretical insights for designing bismuthene-based CO2RR catalysts with reduced overpotential, improved efficiency and enhanced selectivity, particularly enhancing catalyst selectivity.<\/jats:p>","DOI":"10.3390\/ma18030594","type":"journal-article","created":{"date-parts":[[2025,1,28]],"date-time":"2025-01-28T07:54:08Z","timestamp":1738050848000},"page":"594","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["A First-Principles Calculation Study of the Catalytic Properties of Two-Dimensional Bismuthene Materials for Carbon Dioxide Reduction"],"prefix":"10.3390","volume":"18","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-8785-5105","authenticated-orcid":false,"given":"Chang-Tian","family":"Wang","sequence":"first","affiliation":[{"name":"Beijing Advanced Innovation Center for Materials Genome Engineering, Department of Physical Chemistry, University of Science and Technology Beijing, Beijing 100083, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Qinchi","family":"Yue","sequence":"additional","affiliation":[{"name":"Key Laboratory of Advanced Functional Materials of Education Ministry of China, College of Materials Science and Engineering, Beijing University of Technology, Beijing 100124, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1570-9306","authenticated-orcid":false,"given":"Changhao","family":"Wang","sequence":"additional","affiliation":[{"name":"Key Laboratory of Advanced Functional Materials of Education Ministry of China, College of Materials Science and Engineering, Beijing University of Technology, Beijing 100124, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8372-6509","authenticated-orcid":false,"given":"Yuanji","family":"Xu","sequence":"additional","affiliation":[{"name":"Institute for Applied Physics, University of Science and Technology Beijing, Beijing 100083, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Chang","family":"Zhou","sequence":"additional","affiliation":[{"name":"State Key Laboratory for Advanced Metals and Materials, University of Science and Technology Beijing, Beijing 100083, China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2025,1,28]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"666","DOI":"10.1126\/science.1102896","article-title":"Electric field effect in atomically thin carbon films","volume":"306","author":"Novoselov","year":"2004","journal-title":"Science"},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"2396","DOI":"10.1021\/nl200758b","article-title":"Micrometer-Scale Ballistic Transport in Encapsulated Graphene at Room Temperature","volume":"11","author":"Mayorov","year":"2011","journal-title":"Nano Lett."},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"194","DOI":"10.1038\/nature08916","article-title":"The birth of topological insulators","volume":"464","author":"Moore","year":"2010","journal-title":"Nature"},{"key":"ref_4","doi-asserted-by":"crossref","first-page":"16055","DOI":"10.1038\/natrevmats.2016.55","article-title":"Valleytronics in 2D materials","volume":"1","author":"Schaibley","year":"2016","journal-title":"Nat. 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