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论文类型： 期刊论文

发表时间： 2011-06-01

发表刊物： FRONTIERS OF PHYSICS

收录刊物： CSCD、SCIE

卷号： 6

期号： 2

页面范围： 214-219

ISSN号： 2095-0462

关键字： alloy; hydrogen storage; doping; first-principles

摘要： 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.