Abstract
Employing the first principles discrete variational method (DVM), we investigate the electronic structures of LaNi 5 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.
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