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

Abstract

Highlights The reaction mechanisms of hydrogen evolution reaction (HER) on various crystal surfaces of zinc anode have been systematically investigated by first-principle calculations. Both the thermodynamic and kinetic aspects of HER have been studied to reveal the relative HER activity of several crystal surface of zinc anode. 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