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Improvement in the hydrogen desorption from MgH2 upon transition metals doping: A hybrid density functional calculations
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. Department of Physics and Astronomy, Uppsala University, SE-751 20 Uppsala, Sweden .
2013 (English)In: AIP Advances, ISSN 2158-3226, Vol. 3, no 10, 102117- p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2013. Vol. 3, no 10, 102117- p.
Keyword [en]
Density of state, Heat of adsorption, Hybrid density functional calculations, Hybrid density functional theory, Hydrogen adsorption, Hydrogen densities, Hydrogen desorption
National Category
Engineering and Technology
URN: urn:nbn:se:kth:diva-136507DOI: 10.1063/1.4826521ISI: 000326637200017ScopusID: 2-s2.0-84891530104OAI: diva2:677625

QC 20131210

Available from: 2013-12-10 Created: 2013-12-05 Last updated: 2014-02-26Bibliographically approved

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Ahuja, Rajeev
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