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dc.contributor.authorDu, AJ
dc.contributor.authorSmith, Sean C
dc.contributor.authorYao, XD
dc.contributor.authorLu, GQ
dc.date.accessioned2017-05-03T15:45:03Z
dc.date.available2017-05-03T15:45:03Z
dc.date.issued2006
dc.date.modified2013-12-12T03:17:24Z
dc.identifier.issn1520-6106
dc.identifier.doi10.1021/jp063286o
dc.identifier.urihttp://hdl.handle.net/10072/54882
dc.description.abstractAb initio density functional theory (DFT) calculations are performed to study the adsorption of H-2 molecules on a Ti-doped Mg(0001) surface. We find that two hydrogen molecules are able to dissociate on top of the Ti atom with very small activation barriers (0.103 and 0.145 eV for the first and second H-2 molecules, respectively). Additionally, a molecular adsorption state of H-2 above the Ti atom is observed for the first time and is attributed to the polarization of the H-2 molecule by the Ti cation. Our results parallel recent findings for H-2 adsorption on Ti-doped carbon nanotubes or fullerenes. They provide new insight into the preliminary stages of hydrogen adsorption onto Ti-incorporated Mg surfaces.
dc.description.peerreviewedYes
dc.description.publicationstatusYes
dc.languageEnglish
dc.language.isoeng
dc.publisherAmerican Chemical Society
dc.publisher.placeUnited States
dc.relation.ispartofstudentpublicationN
dc.relation.ispartofpagefrom21747
dc.relation.ispartofpageto21750
dc.relation.ispartofissue43
dc.relation.ispartofjournalThe Journal of Physical Chemistry B
dc.relation.ispartofvolume110
dc.rights.retentionY
dc.subject.fieldofresearchPhysical sciences
dc.subject.fieldofresearchChemical sciences
dc.subject.fieldofresearchSolid state chemistry
dc.subject.fieldofresearchPhysical properties of materials
dc.subject.fieldofresearchOther environmental sciences not elsewhere classified
dc.subject.fieldofresearchEngineering
dc.subject.fieldofresearchcode51
dc.subject.fieldofresearchcode34
dc.subject.fieldofresearchcode340210
dc.subject.fieldofresearchcode340305
dc.subject.fieldofresearchcode419999
dc.subject.fieldofresearchcode40
dc.titleFirst-Principle Study of Adsorption of Hydrogen on Ti-Doped Mg(0001) Surface
dc.typeJournal article
dc.type.descriptionC1 - Articles
dc.type.codeC - Journal Articles
gro.rights.copyrightSelf-archiving of the author-manuscript version is not yet supported by this journal. Please refer to the journal link for access to the definitive, published version or contact the author[s] for more information.
gro.date.issued2006
gro.hasfulltextNo Full Text
gro.griffith.authorYao, Xiangdong


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