The effects of 3d subgroup elements M-doped (M = Ti to Zn) on the electronic structure of LaNi5

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.