Formation of Ce3+ at the cerium dioxide (110) surface by doping

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dc.contributor.authorNolan, Michael
dc.contributor.funderScience Foundation Irelanden
dc.contributor.funderHigher Education Authorityen
dc.date.accessioned2017-12-19T12:08:44Z
dc.date.available2017-12-19T12:08:44Z
dc.date.issued2010-04-24
dc.date.updated2017-12-19T12:00:09Z
dc.description.abstractThe formation of Ce3+ ions in CeO2 is key for its applications. We present density functional theory (DFT) studies of doping of the CeO2 (1 1 0) surface with +5 cations, Ta and Nb, as a route to formation of Ce3+. We use DFT corrected for on-site Coulomb interactions (DFT + U, U = 5 eV) and hybrid DFT (HSE06 functional). With both methods we find formation of Ce3+ ions due to the extra electron from the dopant residing on a single Ce site, confirming the DFT + U description of these systems. Doping with Nb and Ta activates the surface to NO2 reduction – there is no interaction with the undoped surface but the Ce3+ ion in the doped surface interacts strongly with NO2.en
dc.description.sponsorshipScience Foundation Ireland, and the Higher Education Authority (Irish Centre for High End Computing (ICHEC))en
dc.description.statusPeer revieweden
dc.description.versionAccepted Versionen
dc.format.mimetypeapplication/pdfen
dc.identifier.citationNolan, M. (2010) 'Formation of Ce3+ at the cerium dioxide (110) surface by doping', Chemical Physics Letters, 492(1), pp. 115-118. doi: 10.1016/j.cplett.2010.04.035en
dc.identifier.doi10.1016/j.cplett.2010.04.035
dc.identifier.endpage118en
dc.identifier.issn0009-2614
dc.identifier.journaltitleChemical Physics Lettersen
dc.identifier.startpage115en
dc.identifier.urihttps://hdl.handle.net/10468/5193
dc.identifier.volume492en
dc.language.isoenen
dc.publisherElsevieren
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.relation.urihttp://www.sciencedirect.com/science/article/pii/S0009261410005580
dc.rights© 2010 Elsevier B.V. This manuscript version is made available under the CC-BY-NC-ND 4.0 licenseen
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/en
dc.subjectCerium compoundsen
dc.subjectDensity functional theoryen
dc.subjectDoping (additives)en
dc.subjectIonsen
dc.subjectTantalumen
dc.subjectCerium dioxidesen
dc.subjectHybrid DFTen
dc.subjectCeriumen
dc.subjectCo adsorptionen
dc.subjectFirst principlesen
dc.subjectReductionen
dc.subjectAdsorptionen
dc.titleFormation of Ce3+ at the cerium dioxide (110) surface by dopingen
dc.typeArticle (peer-reviewed)en
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