Modifying ceria (111) with a TiO2 nanocluster for enhanced reactivity

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dc.contributor.authorNolan, Michael
dc.contributor.funderScience Foundation Irelanden
dc.contributor.funderHigher Education Authorityen
dc.contributor.funderEuropean Commissionen
dc.contributor.funderSeventh Framework Programmeen
dc.contributor.funderPartnership for Advanced Computing in Europe AISBLen
dc.contributor.funderEuropean Cooperation in Science and Technologyen
dc.date.accessioned2017-12-20T15:56:48Z
dc.date.available2017-12-20T15:56:48Z
dc.date.issued2013-11-11
dc.date.updated2017-12-20T15:45:11Z
dc.description.abstractModification of ceria catalysts is of great interest for oxidation reactions such as oxidative dehydrogenation of alcohols. Improving the reactivity of ceria based catalysts for these reactions means that they can be run at lower temperatures and density functional theory (DFT) simulations of new structures and compositions are proving valuable in the development of these catalysts. In this paper, we have used DFT+U (DFT corrected for on-site Coulomb interactions) to examine the reactivity of a novel modification of ceria, namely, modifying with TiO2, using the example of a Ti2O4 species adsorbed on the ceria (111) surface. The oxygen vacancy formation energy in the Ti2O4–CeO2 system is significantly reduced over the bare ceria surfaces, which together with previous work on ceria-titania indicates that the presence of the interface favours oxygen vacancy formation. The energy gain upon hydrogenation of the catalyst, which is the rate determining step in oxidative dehydrogenation, further points to the improved oxidation power of this catalyst structure.en
dc.description.sponsorshipScience Foundation Ireland and Higher Education Authority (Irish Centre for High End Computing); European Commission and Partnership for Advanced Computing in Europe AISBL (access to the JUROPA computer at FZ-Juelich through the FP7 Research Infrastructures Project PRACE-RI (Contract Nos. RI-261557, RI-283493, and RI-312763); European Cooperation in Science and Technology (COST Action CM1104 “Reducible Oxide Chemistry, Structure and Functions.”)en
dc.description.statusPeer revieweden
dc.description.versionPublished Versionen
dc.format.mimetypeapplication/pdfen
dc.identifier.citationNolan, M. (2013) 'Modifying ceria (111) with a TiO2 nanocluster for enhanced reactivity', The Journal of Chemical Physics, 139(18), 184710 (7pp). doi: 10.1063/1.4829758en
dc.identifier.doi10.1063/1.4829758
dc.identifier.endpage184710-7en
dc.identifier.issn0021-9606
dc.identifier.journaltitleJournal of Chemical Physicsen
dc.identifier.startpage184710-1en
dc.identifier.urihttps://hdl.handle.net/10468/5204
dc.identifier.volume139en
dc.language.isoenen
dc.publisherAIP Publishingen
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© 2013 AIP Publishing LLC. This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. The following article appeared in Journal of Chemical Physics 2013 139:182 and may be found at http://aip.scitation.org/doi/abs/10.1063/1.4829758en
dc.subjectAdsorptionen
dc.subjectVacanciesen
dc.subjectNanoparticlesen
dc.subjectSurface oxidationen
dc.subjectDensity functional theoryen
dc.subjectAugmented-wave methoden
dc.subjectGas shift reactionen
dc.subjectMixed-metal oxideen
dc.subjectOxidative dehydrogenationen
dc.subjectCatalytic activityen
dc.subjectCo oxidationen
dc.subjectPlatinum nanoparticlesen
dc.subjectCeO2(111) surfaceen
dc.subjectStorage capacityen
dc.titleModifying ceria (111) with a TiO2 nanocluster for enhanced reactivityen
dc.typeArticle (peer-reviewed)en
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