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Improvement in the hydrogen desorption from MgH2 upon transition metals doping: A hybrid density functional calculations
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
2013 (English)In: AIP Advances, ISSN 2158-3226, E-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.
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Natural Sciences
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URN: urn:nbn:se:uu:diva-212342DOI: 10.1063/1.4826521ISI: 000326637200017OAI: oai:DiVA.org:uu-212342DiVA: diva2:677588
Available from: 2013-12-10 Created: 2013-12-09 Last updated: 2017-12-06Bibliographically approved

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