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

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dc.contributor.author Nolan, Michael
dc.contributor.author Lykhach, Yaroslava
dc.contributor.author Tsud, Nataliya
dc.contributor.author Skala, Tomas
dc.contributor.author Staudt, Thorsten
dc.contributor.author Prince, Kevin C.
dc.contributor.author Matolin, Vladimir
dc.contributor.author Libuda, Jorg
dc.date.accessioned 2014-07-28T15:26:58Z
dc.date.available 2014-07-28T15:26:58Z
dc.date.issued 2011-12-01
dc.identifier.citation Nolan, 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/C1CP22863C en
dc.identifier.volume 14 en
dc.identifier.issued 3 en
dc.identifier.startpage 1293 en
dc.identifier.endpage 1301 en
dc.identifier.issn 1463-9076
dc.identifier.uri http://hdl.handle.net/10468/1605
dc.identifier.doi 10.1039/C1CP22863C
dc.description.abstract The 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.sponsorship Science 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.format.mimetype application/pdf en
dc.language.iso en en
dc.publisher Royal Society of Chemistry en
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/c1cp22863c en
dc.subject CEO2 en
dc.subject Augmented-wave method en
dc.subject Low-index surfaces en
dc.subject Electronic structures en
dc.subject Catalytic-properties en
dc.subject Storage capacity en
dc.subject CO oxidation en
dc.subject Thin-film en
dc.subject Oxide en
dc.subject Adsorption en
dc.title On the interaction of Mg with the (111) and (110) surfaces of ceria 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 2013-10-29T21:43:52Z
dc.description.version Accepted Version en
dc.internal.rssid 160747808
dc.internal.wokid 000299271800022
dc.contributor.funder Higher Education Authority en
dc.contributor.funder Science Foundation Ireland en
dc.contributor.funder Deutsche Forschungsgemeinschaft
dc.contributor.funder Verband der Chemischen Industrie
dc.contributor.funder Deutscher Akademischer Austauschdienst
dc.contributor.funder Ministry of Education of the Czech Republic
dc.contributor.funder Grantová Agentura České Republiky
dc.description.status Peer reviewed en
dc.identifier.journaltitle Physical Chemistry Chemical Physics en
dc.internal.copyrightchecked Yes en
dc.internal.licenseacceptance Yes en
dc.internal.IRISemailaddress michael.nolan@tyndall.ie
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/

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