A First-Principles Calculation Study of the Catalytic Properties of Two-Dimensional Bismuthene Materials for Carbon Dioxide Reduction.

Chang-Tian Wang, Qinchi Yue, Changhao Wang, Yuanji Xu, Chang Zhou

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Article in Materials (Basel, Switzerland), 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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Chang-Tian WangBeijing Advanced Innovation Center for Materials Genome Engineering, Department of Physical Chemistry, University of Science and Technology Beijing, Beijing 100083, China.ORCID 0000-0001-8785-5105

Qinchi YueKey Laboratory of Advanced Functional Materials of Education Ministry of China, College of Materials Science and Engineering, Beijing University of Technology, Beijing 100124, China.

Changhao WangKey Laboratory of Advanced Functional Materials of Education Ministry of China, College of Materials Science and Engineering, Beijing University of Technology, Beijing 100124, China.ORCID 0000-0003-1570-9306

Yuanji XuInstitute for Applied Physics, University of Science and Technology Beijing, Beijing 100083, China.ORCID 0000-0001-8372-6509

Chang ZhouState Key Laboratory for Advanced Metals and Materials, University of Science and Technology Beijing, Beijing 100083, China.

Funding

Chang Zhou National Natural Science Foundation of China (grant 241 nos. 22205016)Chang Zhou the Fundamental Research Funds for the Central Universities, China (00007728)YuanJi Xu Fundamental Research Funds for the Central Universities (Grant No. FRF-TP-22-097A1)

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Abstract

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.

Indexed as

2D materialsbismuthenecarbon dioxide (CO2)catalyzefirst-principles calculations

Identifiers

PMID39942261

DOI10.3390/ma18030594

PMCPMC11818279

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