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Open AccessArticle
A First-Principles Calculation Study of the Catalytic Properties of Two-Dimensional Bismuthene Materials for Carbon Dioxide Reduction
by
Chang-Tian Wang
Chang-Tian Wang
,
Qinchi Yue
Qinchi Yue
Changhao Wang
Changhao Wang
Yuanji Xu
Yuanji Xu
Chang Zhou
Chang Zhou
1
Beijing Advanced Innovation Center for Materials Genome Engineering, Department of Physical Chemistry, University of Science and Technology Beijing, Beijing 100083, China
2
Key Laboratory of Advanced Functional Materials of Education Ministry of China, College of Materials Science and Engineering, Beijing University of Technology, Beijing 100124, China
3
Institute for Applied Physics, University of Science and Technology Beijing, Beijing 100083, China
4
State Key Laboratory for Advanced Metals and Materials, University of Science and Technology Beijing, Beijing 100083, China
*
Author to whom correspondence should be addressed.
†
These authors contributed equally to this work.
Materials 2025, 18(3), 594; https://doi.org/10.3390/ma18030594 (registering DOI)
Submission received: 29 November 2024
/
Revised: 13 January 2025
/
Accepted: 26 January 2025
/
Published: 28 January 2025
Abstract
The electrochemical reduction of carbon dioxide (CO) 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 CO reduction reaction (CORR). Through first-principles calculations, we evaluated the CORR 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 CORR process, representing the higher catalytic activity. These results provide theoretical insights for designing bismuthene-based CORR catalysts with reduced overpotential, improved efficiency and enhanced selectivity, particularly enhancing catalyst selectivity.
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MDPI and ACS Style
Wang, C.-T.; Yue, Q.; Wang, C.; Xu, Y.; Zhou, C.
A First-Principles Calculation Study of the Catalytic Properties of Two-Dimensional Bismuthene Materials for Carbon Dioxide Reduction. Materials 2025, 18, 594.
https://doi.org/10.3390/ma18030594
AMA Style
Wang C-T, Yue Q, Wang C, Xu Y, Zhou C.
A First-Principles Calculation Study of the Catalytic Properties of Two-Dimensional Bismuthene Materials for Carbon Dioxide Reduction. Materials. 2025; 18(3):594.
https://doi.org/10.3390/ma18030594
Chicago/Turabian Style
Wang, Chang-Tian, Qinchi Yue, Changhao Wang, Yuanji Xu, and Chang Zhou.
2025. "A First-Principles Calculation Study of the Catalytic Properties of Two-Dimensional Bismuthene Materials for Carbon Dioxide Reduction" Materials 18, no. 3: 594.
https://doi.org/10.3390/ma18030594
APA Style
Wang, C.-T., Yue, Q., Wang, C., Xu, Y., & Zhou, C.
(2025). A First-Principles Calculation Study of the Catalytic Properties of Two-Dimensional Bismuthene Materials for Carbon Dioxide Reduction. Materials, 18(3), 594.
https://doi.org/10.3390/ma18030594
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