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Vol. 16 (2024)

Fundamental Understanding of Hydrogen Evolution Reaction on Zinc Anode Surface: A First-Principles Study

https://doi.org/10.1007/s40820-024-01337-0
Xiaoyu Liu
Institute for Sustainable Energy & Department of Chemistry, Shanghai University, Shanghai 200444, People’s Republic of China
Yiming Guo
Institute for Sustainable Energy & Department of Chemistry, Shanghai University, Shanghai 200444, People’s Republic of China
Fanghua Ning
Institute for Sustainable Energy & Department of Chemistry, Shanghai University, Shanghai 200444, People’s Republic of China
Yuyu Liu
Institute for Sustainable Energy & Department of Chemistry, Shanghai University, Shanghai 200444, People’s Republic of China
Siqi Shi
School of Materials Science and Engineering, Shanghai University, Shanghai 200444, People’s Republic of China
Qian Li
College of Materials Science and Engineering, National Engineering Research Center for Magnesium Alloys, Chongqing University, Chongqing 400044, People’s Republic of China
Jiujun Zhang
Institute for Sustainable Energy & Department of Chemistry, Shanghai University, Shanghai 200444, People’s Republic of China
Shigang Lu
Institute for Sustainable Energy & Department of Chemistry, Shanghai University, Shanghai 200444, People’s Republic of China
Jin Yi
Institute for Sustainable Energy & Department of Chemistry, Shanghai University, Shanghai 200444, People’s Republic of China

Corresponding Author: Jin Yi

jin.yi@shu.edu.cn

Nano-Micro Letters, Vol. 16 (2024), Article Number: 111

Abstract

Hydrogen evolution reaction (HER) has become a key factor affecting the cycling stability of aqueous Zn-ion batteries, while the corresponding fundamental issues involving HER are still unclear. Herein, the reaction mechanisms of HER on various crystalline surfaces have been investigated by first-principle calculations based on density functional theory. It is found that the Volmer step is the rate-limiting step of HER on the Zn (002) and (100) surfaces, while, the reaction rates of HER on the Zn (101), (102) and (103) surfaces are determined by the Tafel step. Moreover, the correlation between HER activity and the generalized coordination number of Zn at the surfaces has been revealed. The relatively weaker HER activity on Zn (002) surface can be attributed to the higher of surface Zn atom. The atomically uneven Zn (002) surface shows significantly higher HER activity than the flat Zn (002) surface as the of the surface Zn atom is lowered. The of surface Zn atom is proposed as a key descriptor of HER activity. Tuning the of surface Zn atom would be a vital strategy to inhibit HER on the Zn anode surface based on the presented theoretical studies. Furthermore, this work provides a theoretical basis for the in-depth understanding of HER on the Zn surface.


Highlights:
1 The reaction mechanisms of hydrogen evolution reaction (HER) on various crystal surfaces of zinc anode have been systematically investigated by first-principle calculations.
2 Both the thermodynamic and kinetic aspects of HER have been studied to reveal the relative HER activity of several crystal surface of zinc anode.
3 The generalized coordination number of surface Zn atoms are proposed as a key descriptor of HER activity of Zn anode.

Keywords

Aqueous Zn-ion battery Zn anode Hydrogen evolution reaction Coordination number First-principles calculation
Liu, Xiaoyu, Yiming Guo, Fanghua Ning, Yuyu Liu, Siqi Shi, Qian Li, Jiujun Zhang, Shigang Lu, and Jin Yi. 2024. “Fundamental Understanding of Hydrogen Evolution Reaction on Zinc Anode Surface: A First-Principles Study”. Nano-Micro Letters 16 (February):111. https://doi.org/10.1007/s40820-024-01337-0.
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