In this paper, the structural and electronic properties of LaNi5-xCux metal hydride alloys were studied using Density functional theory (DFT). The calculated results from energy, enthalpy and cohesive energy indicate that the formation of all compounds is favorable from the thermodynamic point of view, and Cu atoms prefer to occupy 2c Sites. With increasing x, the lattice parameters and its volume increase, and hardness of samples decreases that are in good agreement with experimental results. The results also show that with the increase of Cu content, the structural stability of the alloys decreases, while the maximum phase stability happens for alloys with x=0.5. In addition, the substitution of Ni by Cu leads not only to increasing the lattice volume but also the filling of the Ni-d states increases which results to changing of Fermi level. This results in reduction of hydrogen absorption capacity and pressure plateau which are in good agreement with the experimental data.

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