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

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dc.contributor.author Nolan, Michael
dc.date.accessioned 2017-12-20T15:56:48Z
dc.date.available 2017-12-20T15:56:48Z
dc.date.issued 2013-11-11
dc.identifier.citation Nolan, M. (2013) 'Modifying ceria (111) with a TiO2 nanocluster for enhanced reactivity', The Journal of Chemical Physics, 139(18), 184710 (7pp). doi: 10.1063/1.4829758 en
dc.identifier.volume 139 en
dc.identifier.startpage 184710-1 en
dc.identifier.endpage 184710-7 en
dc.identifier.issn 0021-9606
dc.identifier.uri http://hdl.handle.net/10468/5204
dc.identifier.doi 10.1063/1.4829758
dc.description.abstract Modification 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.sponsorship Science 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.format.mimetype application/pdf en
dc.language.iso en en
dc.publisher AIP Publishing 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/10.1063/1.4829758 en
dc.subject Adsorption en
dc.subject Vacancies en
dc.subject Nanoparticles en
dc.subject Surface oxidation en
dc.subject Density functional theory en
dc.subject Augmented-wave method en
dc.subject Gas shift reaction en
dc.subject Mixed-metal oxide en
dc.subject Oxidative dehydrogenation en
dc.subject Catalytic activity en
dc.subject Co oxidation en
dc.subject Platinum nanoparticles en
dc.subject CeO2(111) surface en
dc.subject Storage capacity en
dc.title Modifying ceria (111) with a TiO2 nanocluster for enhanced reactivity en
dc.type Article (peer-reviewed) en
dc.internal.authorcontactother Michael Nolan, Tyndall Theory Modelling & Design Centre, University College Cork, Cork, Ireland. +353-21-490-3000 Email: michael.nolan@tyndall.ie en
dc.internal.availability Full text available en
dc.date.updated 2017-12-20T15:45:11Z
dc.description.version Published Version en
dc.internal.rssid 243940897
dc.internal.wokid 000327712800050
dc.contributor.funder Science Foundation Ireland en
dc.contributor.funder Higher Education Authority en
dc.contributor.funder European Commission en
dc.contributor.funder Seventh Framework Programme en
dc.contributor.funder Partnership for Advanced Computing in Europe AISBL en
dc.contributor.funder European Cooperation in Science and Technology en
dc.description.status Peer reviewed en
dc.identifier.journaltitle Journal of Chemical Physics en
dc.internal.copyrightchecked No !!CORA!! en
dc.internal.licenseacceptance Yes en
dc.internal.IRISemailaddress michael.nolan@tyndall.ie en
dc.relation.project info:eu-repo/grantAgreement/SFI/SFI Starting Investigator Research Grant (SIRG)/09/SIRG/I1620/IE/EMOIN: Engineering Metal Oxide Interfaces For Renewable Energy Photocatalysis/ en


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