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

T. Hussain, T. A. Maark, B. Pathak, R. Ahuja

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

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. © 2013 © 2013 Author(s).
Original languageEnglish
Article number102117
JournalAIP Advances
Volume3
Issue number10
DOIs
Publication statusPublished - 18 Oct 2013
Externally publishedYes

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