Citation: Baoyu Liu, Ziqiang Chen, Rui Xiong, Xuhui Yang, Yinggan Zhang, Teng Xie, Cuilian Wen, Baisheng Sa. Enhancing hydrogen evolution reaction performance of transition metal doped two-dimensional electride Ca₂N[J]. Chinese Chemical Letters, ;2023, 34(6): 107643. doi: 10.1016/j.cclet.2022.06.066 shu

Enhancing hydrogen evolution reaction performance of transition metal doped two-dimensional electride Ca₂N

Baoyu Liu ^a ,
Ziqiang Chen ^a ,
Rui Xiong ^a ,
Xuhui Yang ^b ,
Yinggan Zhang ^c ,
Teng Xie ^a ,
Cuilian Wen ^{a, *,} ,
Baisheng Sa ^{a, *,}

a.
Multiscale Computational Materials Facility, and Key Laboratory of Eco-materials Advanced Technology, College of Materials Science and Engineering, Fuzhou University, Fuzhou 350100, China
b.
College of Environmental Science and Engineering, Fujian Key Laboratory of Pollution Control & Resource Reuse, Fujian Normal University, Fuzhou 350007, China
c.
College of Materials, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen University, Xiamen 361005, China

clwen@fzu.edu.cn

bssa@fzu.edu.cn

Received Date: 22 May 2022
Revised Date: 11 June 2022
Accepted Date: 23 June 2022
Available Online: 1 July 2022

Figures(3)

Two-dimensional electride Ca₂N has strong electron transfer ability and low work function, which is a potential candidate for hydrogen evolution reaction (HER) catalyst. In this work, based on density functional theory calculations, we adopt two strategies to improve the HER catalytic activity of Ca₂N monolayer: introducing Ca or N vacancy and doping transition metal atoms (TM, refers to Ti, V, Cr, Mn, Fe, Zr, Nb, Mo, Ru, Hf, Ta and W). Interestingly, the Gibbs free energy ΔG_H* of Ca₂N monolayer after introducing N vacancy is reduced to -0.146 eV, showing good HER catalytic activity. It is highlighted that, the HER catalytic activity of Ca₂N monolayer can be further enhanced with TM doping, the Gibbs free energy ΔG_H* of single Mo and double Mn doped Ca₂N are predicted to be 0.119 and 0.139 eV, respectively. The present results will provide good theoretical guidance for the HER catalysis applications of two-dimensional electride Ca₂N monolayer.
- Two-dimensional electride,
- Ca₂N,
- Density functional theory calculations,
- Hydrogen evolution reaction,
- Transition metal doping
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Enhancing hydrogen evolution reaction performance of transition metal doped two-dimensional electride Ca₂N