Mg2NiH4, with fast sorption kinetics, is considered to be a promising hydrogen storage material. However, its hydrogen desorption enthalpy is too high for practical applications. In this paper, first-principles calculations based on density functional theory (DFT) were performed to systematically study the effects of Al doping on dehydrogenation properties of Mg2NiH4, and the underlying dehydrogenation mechanism was investigated. The energetic calculations reveal that partial component substitution of Mg by Al results in a stabilization of the ...
