Investigation of adsorption, dissociation, and diffusion properties of hydrogen on the V (1 0 0) surface and in the bulk: A first-principles calculation

Jiayao Qin; Chongyan Hao; Dianhui Wang; Feng Wang; Xiaofeng Yan; Yan Zhong; Zhongmin Wang; Chaohao Hu; Xiaotian Wang

doi:10.1016/j.jare.2019.09.003

Investigation of adsorption, dissociation, and diffusion properties of hydrogen on the V (1 0 0) surface and in the bulk: A first-principles calculation

J Adv Res. 2019 Sep 21:21:25-34. doi: 10.1016/j.jare.2019.09.003. eCollection 2020 Mar.

Authors

Jiayao Qin¹, Chongyan Hao¹, Dianhui Wang^{1

2}, Feng Wang^{1

2}, Xiaofeng Yan¹, Yan Zhong^{1

2}, Zhongmin Wang^{1

2}, Chaohao Hu^{1

2}, Xiaotian Wang³

Affiliations

¹ School of Materials Science and Engineering, Guilin University of Electronic Technology, Guilin 541004, PR China.
² Guangxi Key Laboratory of Information Materials, Guilin University of Electronic Technology, Guilin 541004, PR China.
³ School of Physical Science and Technology, Southwest University, Chongqing 400715, PR China.

Abstract

To investigate the H₂ purification mechanism of V membranes, we studied the adsorption, dissociation, and diffusion properties of H in V, an attractive candidate for H₂ separation materials. Our results revealed that the most stable site on the V (1 0 0) surface is the hollow site (HS) for both adsorbed H atoms and molecules. As the coverage range increases, the adsorption energy of H₂ molecules first decreases and then increases, while that of H atoms remains unchanged. The preferred diffusion path of atoms on the surface, surface to first subsurface, and first subsurface to second subsurface is HS → bridge site (BS) → HS, BS → BS, and BS → tetrahedral interstitial site (TIS) → BS, respectively. In the V bulk, H atoms occupy the energetically favourable TIS, and diffuse along the TIS → TIS path, which has a lower energy barrier. This study facilitates the understanding of the interaction between H and metals and the design of novel V-based alloy membranes.

Keywords: Adsorption; Diffusion kinetics; Hydrogen separation; Vanadium membrane.