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dc.contributor.authorDu, AJ
dc.contributor.authorSmith, Sean C
dc.contributor.authorYao, XD
dc.contributor.authorSun, CH
dc.contributor.authorLi, L
dc.contributor.authorLu, GQ
dc.date.accessioned2017-05-03T15:44:58Z
dc.date.available2017-05-03T15:44:58Z
dc.date.issued2008
dc.date.modified2011-04-29T02:56:28Z
dc.identifier.issn0003-6951
dc.identifier.doi10.1063/1.2916828
dc.identifier.urihttp://hdl.handle.net/10072/38394
dc.description.abstractAb initio density functional theory calculations are performed to study the experimentally observed catalytic role of V2O5 in the recycling of hydrogen in magnesium hydride. We find that the Mg-H bond length becomes elongated when MgH2 clusters are positioned on single, two, and three coordinated oxygen sites (O-1, O-2, and O-3) on the V2O5(001) surface. Molecular hydrogen is predicted to spontaneously form at the hole site on the V2O5(001) surface. Additionally, the activation barrier for the dissociation of hydrogen on V-doped Mg(0001) surface is 0.20 eV, which is only 1/5 of that on pure Mg(0001) surface. Our results indicate that oxygen sites on the V2O5(001) surface and the V dopant in Mg may be important facilitators for dehydrogenation and rehydrogenation, respectively. The understanding gained here will aid in the rational design and development of Mg-based hydrogen storage materials. (c) 2008 American Institute of Physics.
dc.description.peerreviewedYes
dc.description.publicationstatusYes
dc.languageEnglish
dc.language.isoeng
dc.publisherAmerican Institute of Physics
dc.publisher.placeUnited States
dc.relation.ispartofstudentpublicationN
dc.relation.ispartofpagefrom163106-1
dc.relation.ispartofpageto163106-3
dc.relation.ispartofissue16
dc.relation.ispartofjournalApplied Physics Letters
dc.relation.ispartofvolume92
dc.rights.retentionY
dc.subject.fieldofresearchSolid State Chemistry
dc.subject.fieldofresearchPhysical Chemistry of Materials
dc.subject.fieldofresearchPhysical Sciences
dc.subject.fieldofresearchEngineering
dc.subject.fieldofresearchTechnology
dc.subject.fieldofresearchcode030206
dc.subject.fieldofresearchcode030304
dc.subject.fieldofresearchcode02
dc.subject.fieldofresearchcode09
dc.subject.fieldofresearchcode10
dc.titleThe role of V2O5 on the dehydrogenation and hydrogenation in magnesium hydride: An ab initio study
dc.typeJournal article
dc.type.descriptionC1 - Articles
dc.type.codeC - Journal Articles
gro.date.issued2008
gro.hasfulltextNo Full Text
gro.griffith.authorYao, Xiangdong


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