Electronic structure and stability of new FCC magnesium hydrides Mg7MH16 and Mg6MH16 (M = Ti, V, Nb): An ab initio study
作者： M.G. Shelyapina , D. Fruchart , P. Wolfers
DOI: 10.1016/J.IJHYDENE.2009.12.171
关键词:
摘要: MgH2 is one of the most promising materials for hydrogen storage. However, its rather slow absorption and desorption kinetics high dissociation temperature essentially limit application in this field. Nevertheless mixing Mg or with small amount transition metals their oxides remarkably accelerates kinetics. Recently a series new hydrides Mg7TiHx, Mg6.5NbHx Mg6VHx Ca7Ge type structure has been synthesized. The properties have found to be better than pure MgH2. Here, we report on results our theoretical study electronic these carried out within framework full-potential, self-consistent linearized augmented plane-wave method. We use results, along calculations heat formation relative stability, discuss bonding hydrogen-storage properties.
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