Hongjie Huang, Mingyao Chen, Rongxin Zhang, Yuxuan Ding, Hong Huang, Zhangfeng Shen, Lingchang Jiang, Zhigang Ge, Hongtao Jiang, Minhong Xu, Yangang Wang, Yongyong Cao
The electrocatalytic carbon dioxide reduction reaction (CO2 RR) presents a viable and cost-effective approach for the elimination of CO2 by transforming it into valuable products. Nevertheless, this process is impeded by the absence of exceptionally active and stable catalysts. Herein, a new type of electrocatalyst of transition metal (TM)-doped β12 -borophene (TM@β12 -BM) is investigated via density functional theory (DFT) calculations. Through comprehensive screening, two promising single-atom catalysts (SACs), Sc@β12 -BM and Y@β12 -BM, are successfully identified, exhibiting high stability, catalytic activity and selectivity for the CO2 RR...
May 7, 2024: Physical Chemistry Chemical Physics: PCCP