Citation: Cehuang Fu, Xiaohui Yan, Lijun Yang, Shuiyun Shen, Liuxuan Luo, Guanghua Wei, Junliang Zhang. First-principles study of catalytic activity of W-doped cobalt phosphide toward the hydrogen evolution reaction[J]. Chinese Journal of Catalysis, ;2020, 41(11): 1698-1705. doi: 10.1016/S1872-2067(20)63622-1 shu

First-principles study of catalytic activity of W-doped cobalt phosphide toward the hydrogen evolution reaction

a Institute of Fuel Cells, Key Laboratory for Power and Machinery Engineering of MOE, School of Mechanical Engineering, Shanghai Jiao Tong University, Shanghai 200240, China;
b MOE Key Laboratory of Mesoscopic Chemistry, Jiangsu Provincial Lab for Nanotechnology, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210023, Jiangsu, China;
c SJTU-Paris Tech Elite Institute of Technology, Shanghai Jiao Tong University, Shanghai 200240, China

Received Date: 26 February 2020
Revised Date: 31 March 2020

Fund Project: This work was supported by the National Key Research and Development Program of China (2016YFB0101201), the National Natural Science Foundation of China (21533005, 21706158), and the computing resource of the High Performance Computing Center (HPCC) of Nanjing University.

In this study, we investigated the hydrogen evolution reaction (HER) on the (101) facet of pristine and W-doped CoP using the density functional theory. Two types of Co atoms are identified on the catalyst surface:the Co atoms that present the higher d band center are marked as valid sites, whereas the others are marked as invalid sites owing to their weaker H adsorption ability. It is further revealed that W-doping can decrease the d band center of the surface Co atoms, which is beneficial for the HER; however the exposure to W weakens the desorption of H. To address the strong adsorption effect of W, the doping sites and dopant content are analyzed, and the results indicate that 8.4 wt% W doping at the invalid surface Co sites is preferred; moreover, the optimal W content increases to 16.8 wt% when W is inserted into the subsurface. The effect of W doping is weakened when the doping site is far away from the surface.
- Hydrogen Evolution Reaction,
- Density functional theory,
- CoP,
- Doping
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