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hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorMATAR, Samir F.
dc.date.created2012-12-13
dc.description.abstractEnThe overall large ionic character of MgH2 is reduced by inserting light elements from the first period, B and C, using a trirutile host superstructure. Both elements are found destabilizing to the structure with largely positive cohesive energy with interstitial B and slightly negative cohesive energy with interstitial C. This trend is also observed for low amounts of insertion down to (B,C)0.167MgH2. From the Bader charge analysis the largely ionic character of hydrogen is decreased to an average H-0.37 in the neighborhood of C and H-0.75 for the other hydrogen atoms atoms (resp. H-0.64 and H-0.76 for B insertion). This peculiar behavior should enable enhancing the kinetics of H release for potential applications.
dc.language.isoen
dc.title.enCarbon-induced ionocovalence in MgH2 storage material
dc.typeDocument de travail - Pré-publication
dc.subject.halPhysique [physics]/Matière Condensée [cond-mat]/Science des matériaux [cond-mat.mtrl-sci]
dc.identifier.arxiv1212.0697
hal.identifierhal-00770246
hal.version1
hal.audienceNon spécifiée
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-00770246v1
bordeaux.COinSctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.au=MATAR,%20Samir%20F.&rft.genre=preprint


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