Transition Metals Doped MgH2 for Hydrogen Storage: A Hybrid Density Functional Calculations

• In this study, we have investigated the structural, electronic and thermodynamicproperties of MgH2 doped with selected transition metals (TMs) by means of hybriddensity functional theory (PBE0). On the structural side, the calculated latticeparameters and equilibrium volumes increase in case of Sc, Zr and Y opposite to allthe other dopants indicating volumetrically increased hydrogen density. Except Fe, allthe 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 electronicproperties have been studied by density of states and correlated with hydrogenadsorption energies.

Nyckelord

Transition metals

Desorption energy

Hydrogen Storage

Physics with spec. in Atomic, Molecular and Condensed Matter Physics

Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik

Publikations- och innehållstyp

vet (ämneskategori)

ovr (ämneskategori)