Release Time:2019-03-09  Hits:

Indexed by: Journal Article

Date of Publication: 2011-06-01

Journal: FRONTIERS OF PHYSICS

Included Journals: SCIE、CSCD

Volume: 6

Issue: 2

Page Number: 214-219

ISSN: 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.