Transition
metal (TM) catalytic dopants are broadly used in hydrogen
storage materials to increase H2 desorption and absorption
kinetics. We have studied H vacancy formation energy in pure, Nb-
or Zr- doped bulk magnesium hydride using density functional theory
based calculations. The preferential dopant location was determined
by means of occupation energy analysis. Both TM species prefer substitutional
locations, Zr being more stable than Nb. Five different sites for
H vacancy formation have been considered, all of them near the dopant.
The vacancy formation energy decreases, especially in the interstitial
Zr system in comparison with a pure one (from 1.35 to 0.51 eV). Concerning
diffusion, we consider four paths in the pure and doped systems: the
doping with TMs diminishes the activation energy barriers improving
the diffusion kinetics, being more considerable for Zr. Effects of
a possible spin polarization induced in the system by TM atoms and
H vacancies generation have been considered as well.