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Hydrogen adsorption capacity of adatoms on double carbon vacancies of graphene: A trend study from first principles

Fair, K.M.; Cui, X. Y.; Li, Li (Lily); Shieh, C.C.; Zheng, Rongkun; Liu, Zongwen; Delley, B.; Ford, M J; Ringer, Simon P.; Stampfl, Catherine M

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Structural stability and hydrogen adsorption capacity are two key quantities in evaluating the potential of metal-adatom decorated graphene for hydrogen storage and related devices. We have carried out extensive density functional theory calculations for

dc.contributor.authorFair, K.M.
dc.contributor.authorCui, X. Y.
dc.contributor.authorLi, Li (Lily)
dc.contributor.authorShieh, C.C.
dc.contributor.authorZheng, Rongkun
dc.contributor.authorLiu, Zongwen
dc.contributor.authorDelley, B.
dc.contributor.authorFord, M J
dc.contributor.authorRinger, Simon P.
dc.contributor.authorStampfl, Catherine M
dc.date.accessioned2015-12-10T22:59:30Z
dc.identifier.issn0163-1829
dc.identifier.urihttp://hdl.handle.net/1885/61112
dc.description.abstractStructural stability and hydrogen adsorption capacity are two key quantities in evaluating the potential of metal-adatom decorated graphene for hydrogen storage and related devices. We have carried out extensive density functional theory calculations for
dc.publisherAmerican Physical Society
dc.rightsAuthor/s retain copyright
dc.sourcePhysical Review B
dc.titleHydrogen adsorption capacity of adatoms on double carbon vacancies of graphene: A trend study from first principles
dc.typeJournal article
local.description.notesImported from ARIES
local.identifier.citationvolume87
dc.date.issued2014
local.identifier.absfor030304 - Physical Chemistry of Materials
local.identifier.absfor030606 - Structural Chemistry and Spectroscopy
local.identifier.ariespublicationU3594520xPUB588
local.type.statusPublished Version
local.contributor.affiliationFair, K.M., The University of Sydney
local.contributor.affiliationCui, X. Y., University of Sydney
local.contributor.affiliationLi, Li (Lily), College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationShieh, C.C., The University of Sydney
local.contributor.affiliationZheng, Rongkun, University of Sydney
local.contributor.affiliationLiu, Zongwen, University of Sydney
local.contributor.affiliationDelley, B., Paul Scherrer Institut
local.contributor.affiliationFord, M J, University of Technology Sydney
local.contributor.affiliationRinger, Simon P., University of Sydney
local.contributor.affiliationStampfl, Catherine M, University of Sydney
local.bibliographicCitation.startpage0147102-1 to 04102-7
local.identifier.doi10.1103/PhysRevB.87.014102
local.identifier.absseo970102 - Expanding Knowledge in the Physical Sciences
dc.date.updated2015-12-10T08:13:27Z
local.identifier.scopusID2-s2.0-84872241407
dcterms.accessRightsOpen Access
CollectionsANU Research Publications

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