Theoretical study on the effects of the magnesium hydride doping with cobalt and nickel on the hydrogen release

We present the results of our DFT-based investigations on the effects of the substitution of magnesium with cobalt and nickel in the magnesium hydride on the bulk properties and on the hydrogen adsorption and desorption on the MgH2(001) surface. We present the energetic aspects of these interactions. Our calculations point to the merit of the cobalt and nickel dopants in the magnesium hydride destabilization, which facilitates the hydrogen release.