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Employing the first principles discrete variational method (DVM), the electronic structures of LaNi_5 hydrogen storage alloys with Ni replaced by common element M(M=Al or Si) were investigated. The results show that the s electrons of H mainly interact with the s electrons of non-hydride-forming element Ni and M, though there is a larger affinity of La for hydrogen than that of Ni and M in pure metal-hydrogen system. The effect on the electronic structure of Al is very similar to that of Si in the LaNi_5 alloy because of their similar character.
Employing the first principles discrete variational method (DVM), the electronic structures of LaNi_5 hydrogen storage alloys with Ni replaced by common element M (M = Al or Si) were investigated. The results show that the electrons of H mainly interact with the s electrons of non-hydride-forming element Ni and M, though there is a larger affinity of La for hydrogen than that of Ni and M in pure metal-hydrogen system. The effect on the electronic structure of Al is very similar to that of Si in the LaNi_5 alloy because of their similar character.
