Effect of Ti/Zr Doping on the Adsorption, Dissociation and Diffusion of Hydrogen on VFe (1 1 0) Surface

Binjing Zhang,Xiaoqiu Ye,Fudong Jiang,Wenhua Luo,Renjin Xiong,Ge Sang

Chemical Physics（2023）

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Abstract

•Hydrogen tends to dissociate spontaneously on VFe(110) surface.•Ti/Zr doping favors hydrogen dissociation and adsorption.•Ti/Zr doping suppresses the diffusion and permeation of H into the subsurface.•Ti and Zr are not preferable for surface modification of VFe-based alloys.

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Key words

VFe alloy,Surface adsorption,Diffusion,Hydrogen storage

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