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Investigation of adsorption, dissociation, and diffusion properties of hydrogen on the V (1 0 0) surface and in the bulk: A first-principles calculation
- Source :
- Journal of Advanced Research, Vol 21, Iss , Pp 25-34 (2020)
- Publication Year :
- 2020
- Publisher :
- Elsevier, 2020.
-
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: Hydrogen separation, Vanadium membrane, Diffusion kinetics, Adsorption
- Subjects :
- Medicine (General)
R5-920
Science (General)
Q1-390
Subjects
Details
- Language :
- English
- ISSN :
- 20901232
- Volume :
- 21
- Issue :
- 25-34
- Database :
- Directory of Open Access Journals
- Journal :
- Journal of Advanced Research
- Publication Type :
- Academic Journal
- Accession number :
- edsdoj.5105503af04b308da214002c62a6fc
- Document Type :
- article
- Full Text :
- https://doi.org/10.1016/j.jare.2019.09.003