Theoretical study of transition metal-doped β 12 borophene as a new single-atom catalyst for carbon dioxide electroreduction

作者：Hongjie Huang, Ming‐Yao Chen, Rongxin Zhang, Yuxuan Ding, Hong Huang, Zhangfeng Shen, Lingchang Jiang, Zhigang Ge, Hongtao Jiang, Minhong Xu, Yangang Wang, Yongyong Cao · 发表于：Physical Chemistry Chemical Physics · 年份：2024 · DOI：10.1039/d4cp00601a · 被引用次数：12 · 研究领域：CO2 Reduction Techniques and Catalysts、Ammonia Synthesis and Nitrogen Reduction、Catalysis and Oxidation Reactions

Among the 19 catalysts, Sc@β 12 -BM and Y@β 12 -BM were screened and easily reduced to C 1 products (CH 4 and CH 3 OH) and C 2 products (CH 3 CH 2 OH).