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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...
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