Density functional calculations were performed on Zr_0.9Ti_0.1(Ni_0.5Cr_0.5-xV_x)₂ Laves Phase, with x = 0, 0.125, 0.25, 0.375 and 0.5, in order to study its H absorption capacity. Binding energy, electronic structure and bonding were analyzed for the intermetallic compound with different V content and increasing amounts of hydrogen.

The optimized geometry was found in good agreement with experimental data of the C14 Laves phase. Hydrogen locates preferentially in A₂B₂ tetrahedral sites in the AB₂ matrix (A = Zr, Ti; B = Ni, Cr, V) but AB₃ and B₄sites are also stable. The volume of the intermetallic and the H binding energy increases with vanadium content. Theoretically H absorption is possible up to 4.5 H/F.U. but the strongest binding energy is achieved with 3 H/F. U.

The main contribution to density of states is due to d states of all components of the structure and an H-metal bonding is observed in the range −10 to −4 eV.

为了研究Zr _0.9 Ti _0.1（Ni _0.5 Cr _0.5-x V _x）₂ Laves相的x = 0、0.125、0.25、0.375和0.5，进行密度泛函计算，以研究其H吸收能力。分析了不同的V含量和增加的氢含量的金属间化合物的结合能，电子结构和键合。

发现优化的几何形状与C14 Laves相的实验数据高度吻合。氢优先位于AB ₂基质中的A ₂ B ₂四面体位点（A = Zr，Ti； B = Ni，Cr，V），但AB ₃和B ₄位点也是稳定的。金属间和H结合能的体积随钒含量的增加而增加。理论上，H吸收最高可达4.5 H / FU，但3 H / FU可获得最强的结合能

对状态密度的主要贡献是由于结构的所有组件的d状态，并且在-10至-4 eV的范围内观察到H-金属键。