Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
7712116 | International Journal of Hydrogen Energy | 2016 | 11 Pages |
Abstract
Theoretical studies on the total energy, electronic structure and bond of Zr(Cr0.5Ni0.5) 2 intermetallic compound and its hydrides were performed using density functional calculations. The optimized c/a ratio was found in good agreement with experimental data of the C14 Laves phase. When hydrogen is introduced in the AB2 matrix (AÂ =Â Zr; BÂ =Â Ni, Cr) the A2B2 sites are preferentially occupied in the structure, followed by the AB3 while B4 remains empty. The volume of the intermetallic increases up to 52.19% when 28H are absorbed in the unit cell, whereas the binding energy remains practically the same up to â6.76Â eV/H, indicating little interaction. Among hydrogenations the main contribution to density of states is due to d electrons of all components of the structure. H-metal bonding is detected in the range â8 to â6Â eV. Above 8H the magnetic moment increases with respect to the pure Laves phase.
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Authors
A. Robina Merlino, C.R. Luna, A. Juan, M.E. Pronsato,