Enhanced oxygen vacancy formation in ceria (111) and (110) surfaces doped with divalent cations

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dc.contributor.authorNolan, Michael
dc.contributor.funderScience Foundation Ireland
dc.contributor.funderHigher Education Authority
dc.date.accessioned2017-12-18T15:25:28Z
dc.date.available2017-12-18T15:25:28Z
dc.date.issued2011-05-20
dc.date.updated2017-12-18T15:19:16Z
dc.description.abstractWith increasing interest in new catalytic materials based on doping of cerium dioxide with other metal cations, it is necessary to have an atomic level understanding of the factors that impact on the structural and electronic properties of doped ceria as well as its reactivity. We present in this paper simulations of the ceria (111) and (110) surfaces doped with divalent cations Pd and Ni using density functional theory (DFT) corrected for on-site Coulomb interactions (DFT + U) and hybrid DFT (using the screened exchange HSE06 functional). Structural distortions due to doping are strong in both surfaces and the most stable structure for both dopants arises through compensation of the dopant + 2 valence through oxygen vacancy formation. Both dopants also lower the formation energy of the active oxygen vacancy in each surface, confirming the potential for these dopants to be used in ceria based materials for catalysis or solid oxide fuel cells, where the oxygen vacancy formation energy is important. When comparing DFT + U and hybrid DFT, although the qualitative descriptions provided by both DFT approaches are similar, we do find that the energetics of oxygen vacancy formation are quantitatively different and the importance of this point is discussed.en
dc.description.sponsorshipScience Foundation Ireland and Higher Education Authority (Irish Centre for High End Computing)en
dc.description.statusPeer revieweden
dc.description.versionAccepted Versionen
dc.format.mimetypeapplication/pdfen
dc.identifier.citationNolan, M. (2011) 'Enhanced oxygen vacancy formation in ceria (111) and (110) surfaces doped with divalent cations', Journal of Materials Chemistry, 21(25), pp. 9160-9168. doi: 10.1039/c1jm11238den
dc.identifier.doi10.1039/c1jm11238d
dc.identifier.endpage9168en
dc.identifier.issn0959-9428
dc.identifier.journaltitleJournal of Materials Chemistryen
dc.identifier.startpage9160en
dc.identifier.urihttp://hdl.handle.net/10468/5189
dc.identifier.volume21en
dc.language.isoenen
dc.publisherRoyal Society of Chemistryen
dc.relation.projectinfo:eu-repo/grantAgreement/SFI/SFI Starting Investigator Research Grant (SIRG)/09/SIRG/I1620/IE/EMOIN: Engineering Metal Oxide Interfaces For Renewable Energy Photocatalysis/en
dc.rights© The Royal Society of Chemistry 2011. This is the accepted manuscript version of an article published in Journal of Materials Chemistry. The version of record is available at http://dx.doi.org/10.1039/C1JM11238Den
dc.subjectDensity functional theoryen
dc.subjectAugmented-wave methoden
dc.subjectCo oxidationen
dc.subjectStorage capacityen
dc.subjectCarbon-monoxideen
dc.subjectCeriaen
dc.subjectCeO2en
dc.subjectCatalystsen
dc.subjectAdsorptionen
dc.subjectNOen
dc.subjectCeO2(111)en
dc.subjectReductionen
dc.titleEnhanced oxygen vacancy formation in ceria (111) and (110) surfaces doped with divalent cationsen
dc.typeArticle (peer-reviewed)en
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