Hydrogen storage of Mgi-xMxH2 （M--Ti, V, studied using first-principles calculations re）

In this work, the hydrogen storage properties of the Mg-based hydrides, i.e., Mg 1 x M x H 2 (M=Ti, V, Fe, 0 ≤ x ≤ 0.1), are studied using the Korringa-Kohn-Rostoker (KKR) calculation with the coherent potential approximation (CPA) . In particular, the nature and concentrations of the alloying elements and their effects are studied. Moreover, the material’s stability and hydrogen storage thermodynamic properties are discussed. In particular, we find that the stability and the temperature of desorption decrease without significantly affecting the storage capacities.