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1 2010

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First principles study on the improved dehydrogenating properties of MgH2 systems with metal fluorides

Zhou D. W., Liu J. S., Xu S. H., Chen G. Y.

Materials Science Poland

2010

Vol. 28, No. 1

229--243

Energies and electronic structures of MgH2 systems were determined from the first principles calculations to explain the improving of their dehydrogenating properties by addition of metal fluorides as catalysts. These calculations show that a Mg vacancy can improve the thermodynamics of MgH2 systems and Mg atom replaced for Fe, Ti, Zr, V, Ni, Nb, Cr, Cu is energetically more favourable than formation of Mg vacancies at lower temperatures. Calculations of density of states (DOS) provide a particularly good explanation for a close agreement between the experimental results and theoretical predictions for improvements to the dehydrogenation kinetics of MgH2 systems for NiF2, NbF5, ZrF4 used as the catalysts.