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Carbon-modified MgH2 : experimental and ab-initio investigations

hal.structure.identifierLaboratoire de Chimie Physique des Matériaux [LCPM]
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorTAYEH, Toufic
hal.structure.identifierLaboratoire de Chimie Physique des Matériaux [LCPM]
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorAWAD, Abdel Salam
hal.structure.identifierLaboratoire de Chimie Physique des Matériaux [LCPM]
dc.contributor.authorNAKHL, Michel
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorBOBET, Jean-Louis
hal.structure.identifierLaboratoire de Chimie Physique des Matériaux [LCPM]
dc.contributor.authorZAKHOUR, Mirvat
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorMATAR, Samir F.
dc.date.issued2014
dc.identifier.issn0932-0776
dc.description.abstractEnThe results of experimental and theoretical investigations of carbon-modified MgH2 for improving its sorption performances in hydrogen storage devices are reported. Large changes on its absorption/desorption capacities have been found. The following aspects are considered: size effects where finer particles obtained by energetic ball milling enable easier penetration, catalytic effects of carbon at the surface, and entrance of small quantities of C interstitially into the MgH2 structure. The energies and charge densities as studied by DFT suggest the activation of MgH2 through a decrease of the cohesive energy of the pristine hydride and a reduced ionic charge on hydrogen.
dc.language.isoen
dc.publisherVerlag der Zeitschrift Fuer Naturforschung
dc.title.enCarbon-modified MgH2 : experimental and ab-initio investigations
dc.typeArticle de revue
dc.identifier.doi10.5560/ZNB.2014-4072
dc.subject.halChimie/Matériaux
dc.subject.halChimie/Chimie théorique et/ou physique
bordeaux.journalZeitschrift fur Naturforschung B
bordeaux.page804-810
bordeaux.volume69
bordeaux.issue7
bordeaux.peerReviewedoui
hal.identifierhal-01059221
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-01059221v1
bordeaux.COinSctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Zeitschrift%20fur%20Naturforschung%20B&rft.date=2014&rft.volume=69&rft.issue=7&rft.spage=804-810&rft.epage=804-810&rft.eissn=0932-0776&rft.issn=0932-0776&rft.au=TAYEH,%20Toufic&AWAD,%20Abdel%20Salam&NAKHL,%20Michel&BOBET,%20Jean-Louis&ZAKHOUR,%20Mirvat&rft.genre=article


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