Alloying Effect on the Electronic Structure of LaNi5-Based Hydrogen Storage Alloys
Employing the first principles discrete variational method(DVM), we investigated the electronic structure of LaNi5 hydrogen storage alloys containing various alloying elements, M=Mn,Fe,Co. The results showed that s electrons of H mainly interact with s electrons of hydride-non-forming element Ni, though hydride forming element La have stronger affinity to hydrogen atom. And alloying elements strengthened the bond between B-H, so decreased the capacity of doped-system.
Z.Y. Zhong, H. Saka, T.H. Kim, E.A. Holm, Y.F. Han and X.S. Xie
Y. F. Lin et al., "Alloying Effect on the Electronic Structure of LaNi5-Based Hydrogen Storage Alloys", Materials Science Forum, Vols. 475-479, pp. 3123-3126, 2005