Improvement in the hydrogen desorption from MgH2 upon transition metals doping : A hybrid density functional calculations

• This study deals with the investigations of structural, electronic and thermodynamic properties of MgH2 doped with selected transition metals (TMs) by means of hybrid density functional theory (PBE0). On the structural side, the calculated lattice parameters and equilibrium volumes increase in case of Sc, Zr and Y opposite to all the other dopants indicating volumetrically increased hydrogen density. Except Fe, all the dopants improve the kinetics of MgH2 by reducing the heat of adsorption with Cu, Nb, Ni and V proving more efficient than others studied TM's. The electronic properties have been studied by density of states and correlated with hydrogen adsorption energies.

Nyckelord

Density of state

Heat of adsorption

Hybrid density functional calculations

Hybrid density functional theory

Hydrogen adsorption

Hydrogen densities

Hydrogen desorption

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