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发布时间：2019-03-09

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：SCIE、CSCD

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.