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

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dc.contributor.author Nolan, Michael
dc.date.accessioned 2017-12-19T12:08:44Z
dc.date.available 2017-12-19T12:08:44Z
dc.date.issued 2010-04-24
dc.identifier.citation Nolan, 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.2010.04.035 en
dc.identifier.volume 492 en
dc.identifier.startpage 115 en
dc.identifier.endpage 118 en
dc.identifier.issn 0009-2614
dc.identifier.uri http://hdl.handle.net/10468/5193
dc.identifier.doi 10.1016/j.cplett.2010.04.035
dc.description.abstract The 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.sponsorship Science Foundation Ireland, and the Higher Education Authority (Irish Centre for High End Computing (ICHEC)) en
dc.format.mimetype application/pdf en
dc.language.iso en en
dc.publisher Elsevier en
dc.relation.uri http://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 license en
dc.rights.uri http://creativecommons.org/licenses/by-nc-nd/4.0/ en
dc.subject Cerium compounds en
dc.subject Density functional theory en
dc.subject Doping (additives) en
dc.subject Ions en
dc.subject Tantalum en
dc.subject Cerium dioxides en
dc.subject Hybrid DFT en
dc.subject Cerium en
dc.subject Co adsorption en
dc.subject First principles en
dc.subject Reduction en
dc.subject Adsorption en
dc.title Formation of Ce3+ at the cerium dioxide (110) surface by doping 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 2017-12-19T12:00:09Z
dc.description.version Accepted Version en
dc.internal.rssid 43334277
dc.internal.wokid 000277717300023
dc.contributor.funder Science Foundation Ireland en
dc.contributor.funder Higher Education Authority en
dc.description.status Peer reviewed en
dc.identifier.journaltitle Chemical Physics Letters 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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© 2010 Elsevier B.V. This manuscript version is made available under the CC-BY-NC-ND 4.0 license Except where otherwise noted, this item's license is described as © 2010 Elsevier B.V. This manuscript version is made available under the CC-BY-NC-ND 4.0 license
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