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

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dc.contributor.author Fair, KM
dc.contributor.author Cui, XY
dc.contributor.author Li, L
dc.contributor.author Shieh, CC
dc.contributor.author Zheng, RK
dc.contributor.author Liu, ZW
dc.contributor.author Delley, B
dc.contributor.author Ford, MJ
dc.contributor.author Ringer, SP
dc.contributor.author Stampfl, C
dc.date.accessioned 2014-04-27T18:05:39Z
dc.date.issued 2013-01-03
dc.identifier.citation Physical Review B - Condensed Matter and Materials Physics, 2013, 87 (1)
dc.identifier.issn 1098-0121
dc.identifier.other C1 en_US
dc.identifier.uri http://hdl.handle.net/10453/27427
dc.description.abstract 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 the adsorption of hydrogen molecules on 12 different adatom (Ag, Au, Ca, Li, Mg, Pd, Pt, Sc, Sr, Ti, Y, and Zr) decorated graphene surfaces where the adatoms are found to be stabilized on double carbon vacancies, thus overcoming the "clustering problem" that occurs for adatoms on pristine graphene. Ca and Sr are predicted to bind the greatest number, namely six, of H2 molecules. We find an interesting correlation between the hydrogen capacity and the change of charge distribution with increasing H2 adsorption, where Ca, Li, Mg, Sc, Ti, Y, Sr, and Zr adatoms are partial electron donors and Ag, Au, Pd, and Pt are partial electron acceptors. The "18-electron rule" for predicting maximum hydrogen capacity is found not to be a reliable indicator for these systems. © 2013 American Physical Society.
dc.language eng
dc.relation.isbasedon 10.1103/PhysRevB.87.014102
dc.title Hydrogen adsorption capacity of adatoms on double carbon vacancies of graphene: A trend study from first principles
dc.type Journal Article
dc.parent Physical Review B - Condensed Matter and Materials Physics
dc.journal.volume 1
dc.journal.volume 87
dc.journal.number 1 en_US
dc.publocation College Pk en_US
dc.identifier.startpage 1 en_US
dc.identifier.endpage 7 en_US
dc.cauo.name SCI.Faculty of Science en_US
dc.conference Verified OK en_US
dc.for 0204 Condensed Matter Physics
dc.personcode 020323
dc.personcode 112113
dc.percentage 100 en_US
dc.classification.name Condensed Matter Physics en_US
dc.classification.type FOR-08 en_US
dc.edition en_US
dc.custom en_US
dc.date.activity en_US
dc.location.activity en_US
pubs.embargo.period Not known
pubs.organisational-group /University of Technology Sydney
pubs.organisational-group /University of Technology Sydney/Faculty of Science
pubs.organisational-group /University of Technology Sydney/Faculty of Science/School of Physics and Advanced Materials
pubs.organisational-group /University of Technology Sydney/Strength - Materials and Technology for Energy Efficiency
pubs.organisational-group /University of Technology Sydney/Students
utslib.copyright.status Closed Access
utslib.copyright.date 2015-04-15 12:17:09.805752+10
pubs.consider-herdc true

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