On the interaction of Mg with the (111) and (110) surfaces of ceria

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dc.contributor.authorNolan, Michael
dc.contributor.authorLykhach, Yaroslava
dc.contributor.authorTsud, Nataliya
dc.contributor.authorSkala, Tomas
dc.contributor.authorStaudt, Thorsten
dc.contributor.authorPrince, Kevin C.
dc.contributor.authorMatolin, Vladimir
dc.contributor.authorLibuda, Jorg
dc.contributor.funderHigher Education Authorityen
dc.contributor.funderScience Foundation Irelanden
dc.contributor.funderDeutsche Forschungsgemeinschaft
dc.contributor.funderVerband der Chemischen Industrie
dc.contributor.funderDeutscher Akademischer Austauschdienst
dc.contributor.funderMinistry of Education of the Czech Republic
dc.contributor.funderGrantová Agentura České Republiky
dc.date.accessioned2014-07-28T15:26:58Z
dc.date.available2014-07-28T15:26:58Z
dc.date.issued2011-12-01
dc.date.updated2013-10-29T21:43:52Z
dc.description.abstractThe catalytic activity of cerium dioxide can be modified by deposition of alkaline earth oxide layers or nanoparticles or by substitutional doping of metal cations at the Ce site in ceria. In order to understand the effect of Mg oxide deposition and doping, a combination of experiment and first principles simulations is a powerful tool. In this paper, we examine the interaction of Mg with the ceria (111) surface using both angle resolved X-ray (ARXPS) and resonant (RPES) photoelectron spectroscopy measurements and density functional theory (DFT) corrected for on-site Coulomb interactions (DFT + U). With DFT + U, we also examine the interaction of Mg with the ceria (110) surface. The experiments show that upon deposition of Mg, Ce ions are reduced to Ce3+, while Mg is oxidised. When Mg is incorporated into ceria, no reduced Ce3+ ions are found and oxygen vacancies are present. The DFT + U simulations show that each Mg that is introduced leads to formation of two reduced Ce3+ ions. When Mg is incorporated at a Ce site in the (111) surface, one oxygen vacancy is formed for each Mg to compensate the different valencies, so that all Ce ions are oxidised. The behaviour of Mg upon interaction with the (110) surface is the same as with the (111) surface. The combined results provide a basis for deeper insights into the catalytic behaviour of ceria-based mixed oxide catalysts.en
dc.description.sponsorshipScience Foundation Ireland and Higher Education Authority (SFI and HEA funded Irish Centre for High End Computing); Deutsche Forschungsgemeinschaft (Excellence Cluster ‘‘Engineering of Advanced Materials’’ in the framework of the excellence initiative); Ministry of Education of the Czech Republic (LA08022); Grantová Agentura České Republiky (Czech Grant Agency (P204/10/1169))en
dc.description.statusPeer revieweden
dc.description.versionAccepted Versionen
dc.format.mimetypeapplication/pdfen
dc.identifier.citationNolan, M., Lykhach, Y., Tsud, N., Skala, T., Staudt, T., Prince, K. C., Matolin, V. and Libuda, J. (2012) 'On the interaction of Mg with the (111) and (110) surfaces of ceria', Physical Chemistry Chemical Physics, 14(3), pp. 1293-1301. doi: 10.1039/C1CP22863Cen
dc.identifier.doi10.1039/C1CP22863C
dc.identifier.endpage1301en
dc.identifier.issn1463-9076
dc.identifier.issued3en
dc.identifier.journaltitlePhysical Chemistry Chemical Physicsen
dc.identifier.startpage1293en
dc.identifier.urihttps://hdl.handle.net/10468/1605
dc.identifier.volume14en
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/
dc.rights© the Owner Societies 2012; Published by Royal Society of Chemistry. This is the Accepted Manuscript version of a published work that appeared in final form in Physical Chemistry Chemical Physics. To access the final published version of record, see http://pubs.rsc.org/en/content/articlepdf/2012/cp/c1cp22863cen
dc.subjectCEO2en
dc.subjectAugmented-wave methoden
dc.subjectLow-index surfacesen
dc.subjectElectronic structuresen
dc.subjectCatalytic-propertiesen
dc.subjectStorage capacityen
dc.subjectCO oxidationen
dc.subjectThin-filmen
dc.subjectOxideen
dc.subjectAdsorptionen
dc.titleOn the interaction of Mg with the (111) and (110) surfaces of ceriaen
dc.typeArticle (peer-reviewed)en
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