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

Adel F. Al Alam (1) , Samir F. Matar (2) , Naïm Ouaïni (1)

1 Faculté des Sciences et de Génie Informatique
2 ICMCB - Institut de Chimie de la Matière Condensée de Bordeaux

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.

Mots clés: Intermetallic; Interstitial content; Bonding; Electronic structure calculation

Domaines: Matériaux

Adel F. Al Alam, Samir F. Matar, Naïm Ouaïni. Ab initio study of MgH2: Destabilizing effects of selective substitutions by transition metals. Solid State Sciences, 2014, 36, pp.47-51. ⟨10.1016/j.solidstatesciences.2014.07.010⟩. ⟨hal-01060378⟩