期刊论文

Yin, WJ

英文

Journal of Physical Chemistry C

1932-7447

2024

128

32

13464–13472

10.1021/acs.jpcc.4c03960

National Natural Science Foundation of China [51572016, U1530401, 11704116, 11804090, 51472209, 11774298, U1401241, 21503012]; Hunan Provincial Department of Education [21B0485, 19B206]; Natural Science Foundation of Hunan Province, China [2019JJ50148, 2023JJ30226]; China Scholarship Council [202104890004, 202208430047]

本校为其他机构

Improving the efficiency and product selectivity of CO2 reduction on catalysts is of great importance. In this work, the CO2 reduction performance on Cu-x@SnS2 (x = 1-6) was systematically investigated by density functional theory (DFT). Although the CO2 adsorption strength can only be slightly enhanced, the activity of the two-electron reduction can be effectively governed by the cluster size. Cu-x@SnS2 with x being even exhibits a lower energy barrier for the formation of both CO and HCOOH than that in the odd case. Particularly, Cu-4@SnS2 has the lowest energy barrier for the formation of C...