First-principles study of hydrogen behavior in vanadium-based binary alloy membranes for hydrogen separation |
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| Authors: | Yanli Lu Manman Gou Ruimin Bai Yixin Zhang Zheng Chen |
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| Affiliation: | State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi''an 710072, PR China |
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| Abstract: | Vanadium-based alloys are considered to be one of the most promising hydrogen separation membranes due to their high hydrogen permeability. In this study, we investigate the dissolution and diffusion behaviors of hydrogen in vanadium-based binary alloys, V15M (where M = Al, Ti, Cr, Fe, Ni and Nb) alloys, using first-principles method based on density functional theory. The dissolution of hydrogen in V15M alloys is affected by both the elastic and electronic properties, but the elastic effect is the main factor. The H solution energies in the alloys follow the sequence: V | |
| Keywords: | Vanadium alloy Hydrogen Dissolution Diffusion First-principles |
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