Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1563468 | Computational Materials Science | 2008 | 6 Pages |
Abstract
Employing the first principles discrete variational method (DVM), we investigate the electronic structures of LaNi5 hydrogen storage alloys with Ni being micro replaced by 3d subgroup elements M = Ti to Zn, respectively. And we discuss the effects of micro-structure on the macroscopical performances. The results show that the s electrons of H mainly interact with the s electrons of hydride-non-forming element Ni and M, despite there being a larger affinity of La for hydrogen than that of Ni and M in pure metal–hydrogen system. We also find that the stability of hydride are improved after Ni being replaced by Ti, Cr, Mn, Fe and Co.
Related Topics
Physical Sciences and Engineering
Engineering
Computational Mechanics
Authors
Yu-fang Lin, Dong-liang Zhao, Xin-lin Wang, Yang-huan Zhang,