Ab initio study of MgH2: Destabilizing effects of selective substitutions by transition metals
Language
en
Article de revue
This item was published in
Solid State Sciences. 2014, vol. 36, p. 47-51
Elsevier
English Abstract
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 ...Read more >
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.Read less <
English Keywords
Intermetallic
Interstitial content
Bonding
Electronic structure calculation
Origin
Hal imported