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Indexed by:期刊论文

Date of Publication:2011-06-01

Journal:FRONTIERS OF PHYSICS

Included Journals:CSCD、SCIE

Volume:6

Issue:2

Page Number:214-219

ISSN No.:2095-0462

Key Words:alloy; hydrogen storage; doping; first-principles

Abstract:The hydrogen storage behavior of the TiCr2 and ZrCr2 alloys substituted with the third components (Zr, V, Fe, Ni) have been studied using first-principles calculations. The change of the hydrogen absorption energies caused by metal doping is arising from the charge transfer among the doped alloys interior. Zr and V atoms devoted abundant electrons, leading to a great enhancement of the H absorption energy, while Fe and Ni atoms always accepted electrons, yielding a remarkable decrease of the H absorption energy. The hydrogen diffusion energy barrier is closely correlated with the geometry effect rather than the electronic structure.