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