Simulation of the of hydrogen diffusion by the vacancy mechanism in the intermetallic hydride Mg 2NiH 4

In this report we calculate the energy of vacancy formation in the intermetallic hydride Mg 2NiH 4. The vacancy mechanism of hydrogen diffusion in Mg 2NiH 4 was studied to estimate application possibility of Mg 2Ni as a promising matrice for the hydrogen storage. We established that hydrogenation process of Mg 2Ni is followed by formation of the passivating film of hydride, resulting from the NiH 4 complex structure integrity and high potential barriers diffusion of hydrogen vacancy between neighboring nickels.