Ab initio study of MgH2: Destabilizing effects of selective substitutions by transition metals

•Reduction of the strong ionic character of MgH2 by transition metals substitutions.•Trirutile host structure helps selectively modifying the Mg versus T environments.•Gradual decrease of H charge from −.82 to −.02e due to T.

The strong ionicity of H within rutile MgH2 is reduced by selective substitution of Mg by T (=Fe, Co, Ni, Pd, Pt) using trirutile super-structure host TMg2H6. These novel model systems, as computed in the quantum mechanical framework of density functional theory, showed a gradual decrease of the charges carried by H down to −0.02e improving the use of MgH2 for applications.

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