Doping of ceria surfaces with lanthanum: a DFT plus U study

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dc.contributor.authorYeriskin, Irene
dc.contributor.authorNolan, Michael
dc.contributor.funderEuropean Commissionen
dc.contributor.funderSixth Framework Programmeen
dc.contributor.funderScience Foundation Irelanden
dc.contributor.funderHigher Education Authorityen
dc.date.accessioned2017-12-19T12:31:52Z
dc.date.available2017-12-19T12:31:52Z
dc.date.issued2010-02-25
dc.date.updated2017-12-19T12:23:44Z
dc.description.abstractIn this paper we use density functional theory corrected for on-site Coulomb interactions (DFT + U) to study the defects formed in the ceria (111) and (110) surfaces doped with La. To describe consistently the defect formed with substitutional La(3+) doping at a Ce(4+) site we use DFT and DFT + U, with U = 5 eV for Ce 4f states and U = 7 eV for O 2p states. When La(3+) substitutes on a Ce(3+) site, an La(Ce)' + O(O)(center dot) defect state, with an oxygen hole, is formed at both surfaces, but only with the DFT + U approach. The formation energy of an oxygen vacancy in a structure with two La dopants in their most stable distribution is reduced over the undoped surfaces but remains positive. Formation of an oxygen vacancy results in the appearance of a reduced Ce(3+) cation and a compensated oxygen hole, instead of compensation of both oxygen holes, which is typical of metal oxides doped with lower valence cations. We tentatively suggest that the key role in the formation of this unusual defect is played by cerium and arises from the ease with which cerium can be reduced, as compared to other metal oxides. Experimental confirmation of these results is suggested.en
dc.description.sponsorshipEuropean Commission (6th Framework project ‘REALISE’ (REALISE, NMP4-CT-2006-016172)); Science Foundation Ireland and Higher Education Authority (SFI/Higher Education Authority funded Irish Centre for High End Computing (ICHEC))en
dc.description.statusPeer revieweden
dc.description.versionAccepted Versionen
dc.format.mimetypeapplication/pdfen
dc.identifier.citationYeriskin, I. and Nolan, M. (2010) 'Doping of ceria surfaces with lanthanum: a DFT + U study', Journal of Physics: Condensed Matter, 22(13), 135004 (8pp). doi: 10.1088/0953-8984/22/13/135004en
dc.identifier.doi10.1088/0953-8984/22/13/135004
dc.identifier.endpage135004-8en
dc.identifier.issn0953-8984
dc.identifier.journaltitleJournal of Physics-Condensed Matteren
dc.identifier.startpage135004-1en
dc.identifier.urihttps://hdl.handle.net/10468/5196
dc.identifier.volume22en
dc.language.isoenen
dc.publisherIOP Publishingen
dc.relation.urihttp://stacks.iop.org/0953-8984/22/i=13/a=135004
dc.rights© 2010 IOP Publishing Ltd. This is an author-created, un-copyedited version of an article accepted for publication in Journal of Physics: Condensed Matter. The publisher is not responsible for any errors or omissions in this version of the manuscript or any version derived from it. The Version of Record is available online at http://stacks.iop.org/0953-8984/22/i=13/a=135004en
dc.subjectDensity functional theoryen
dc.subjectAugmented-wave methoden
dc.subjectLow-index surfacesen
dc.subjectElectronic structureen
dc.subjectStabilized zirconiaen
dc.subjectCatalytic activityen
dc.subjectStorage capacityen
dc.subjectCo adsorptionen
dc.subjectCeO2en
dc.subjectOxidesen
dc.subjectCeriumen
dc.subjectCerium compoundsen
dc.subjectDefectsen
dc.subjectDoping (additives)en
dc.subjectLanthanumen
dc.subjectOxygenen
dc.subjectPositive ionsen
dc.subjectProbability density functionen
dc.subjectOxygen vacanciesen
dc.titleDoping of ceria surfaces with lanthanum: a DFT plus U studyen
dc.typeArticle (peer-reviewed)en
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