Doping of ceria surfaces with lanthanum: a DFT plus U study

Show simple item record Yeriskin, Irene Nolan, Michael 2017-12-19T12:31:52Z 2017-12-19T12:31:52Z 2010-02-25
dc.identifier.citation Yeriskin, I. and Nolan, M. (2010) 'Doping of ceria surfaces with lanthanum: a DFT + U study', Journal of Physics: Condensed Matter, 22(13), 135004 (8pp). doi: 10.1088/0953-8984/22/13/135004 en
dc.identifier.volume 22 en
dc.identifier.startpage 135004-1 en
dc.identifier.endpage 135004-8 en
dc.identifier.issn 0953-8984
dc.identifier.doi 10.1088/0953-8984/22/13/135004
dc.description.abstract In this paper we use density functional theory corrected for on-site Coulomb interactions (DFT + U) to study the defects formed in the ceria (111) and (110) surfaces doped with La. To describe consistently the defect formed with substitutional La(3+) doping at a Ce(4+) site we use DFT and DFT + U, with U = 5 eV for Ce 4f states and U = 7 eV for O 2p states. When La(3+) substitutes on a Ce(3+) site, an La(Ce)' + O(O)(center dot) defect state, with an oxygen hole, is formed at both surfaces, but only with the DFT + U approach. The formation energy of an oxygen vacancy in a structure with two La dopants in their most stable distribution is reduced over the undoped surfaces but remains positive. Formation of an oxygen vacancy results in the appearance of a reduced Ce(3+) cation and a compensated oxygen hole, instead of compensation of both oxygen holes, which is typical of metal oxides doped with lower valence cations. We tentatively suggest that the key role in the formation of this unusual defect is played by cerium and arises from the ease with which cerium can be reduced, as compared to other metal oxides. Experimental confirmation of these results is suggested. en
dc.description.sponsorship European Commission (6th Framework project ‘REALISE’ (REALISE, NMP4-CT-2006-016172)); Science Foundation Ireland and Higher Education Authority (SFI/Higher Education Authority funded Irish Centre for High End Computing (ICHEC)) en
dc.format.mimetype application/pdf en
dc.language.iso en en
dc.publisher IOP Publishing en
dc.rights © 2010 IOP Publishing Ltd. This is an author-created, un-copyedited version of an article accepted for publication in Journal of Physics: Condensed Matter. The publisher is not responsible for any errors or omissions in this version of the manuscript or any version derived from it. The Version of Record is available online at en
dc.subject Density functional theory en
dc.subject Augmented-wave method en
dc.subject Low-index surfaces en
dc.subject Electronic structure en
dc.subject Stabilized zirconia en
dc.subject Catalytic activity en
dc.subject Storage capacity en
dc.subject Co adsorption en
dc.subject CeO2 en
dc.subject Oxides en
dc.subject Cerium en
dc.subject Cerium compounds en
dc.subject Defects en
dc.subject Doping (additives) en
dc.subject Lanthanum en
dc.subject Oxygen en
dc.subject Positive ions en
dc.subject Probability density function en
dc.subject Oxygen vacancies en
dc.title Doping of ceria surfaces with lanthanum: a DFT plus U study 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: en
dc.internal.availability Full text available en 2017-12-19T12:23:44Z
dc.description.version Accepted Version en
dc.internal.rssid 348784952
dc.internal.wokid WOS:000275683000005
dc.contributor.funder European Commission en
dc.contributor.funder Sixth Framework Programme en
dc.contributor.funder Science Foundation Ireland en
dc.contributor.funder Higher Education Authority en
dc.description.status Peer reviewed en
dc.identifier.journaltitle Journal of Physics-Condensed Matter en
dc.internal.copyrightchecked No !!CORA!! en
dc.internal.licenseacceptance Yes en
dc.internal.IRISemailaddress en

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