Healing of oxygen vacancies on reduced surfaces of gold-doped ceria

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dc.contributor.author Nolan, Michael
dc.date.accessioned 2018-01-03T12:10:12Z
dc.date.available 2018-01-03T12:10:12Z
dc.date.issued 2009-04-08
dc.identifier.citation Nolan, M. (2009) 'Healing of oxygen vacancies on reduced surfaces of gold-doped ceria', The Journal of Chemical Physics, 130(14), 144702 (9pp). doi: 10.1063/1.3110702 en
dc.identifier.volume 130 en
dc.identifier.startpage 144702-1 en
dc.identifier.endpage 144702-9 en
dc.identifier.issn 0021-9606
dc.identifier.uri http://hdl.handle.net/10468/5215
dc.identifier.doi 10.1063/1.3110702
dc.description.abstract As an oxidation-reduction catalyst, ceria can catalyze molecular oxidation and reduction. There has been a focus on understanding and enhancing the vacancy formation process to improve the oxidative power of ceria. However, it is important to also address healing of the surface vacancy. To investigate healing of oxygen vacancies in ceria, we study the interaction of atomic and molecular oxygen and NO2 with oxygen vacancies on gold-doped (110) and (100) surfaces using density functional theory, corrected for on-site Coulomb interactions (DFT+U). For atomic and molecular oxygen, adsorption at the reduced surface is favorable and results in an oxygen atom sitting in an oxygen lattice site, healing the oxygen vacancy. On undoped surfaces, O-2 adsorbs as a peroxo (O(2)2-) species. However, on the doped (110) surface a superoxo (O-2-) species is present. When NO2 adsorbs (exothermically) at a divacancy surface, one oxygen of the molecule sits in the vacancy site and the N-O distances are elongated and an [NO2](-) anion forms, similar to the undoped surface. Vacancy healing of ceria surfaces is favorable, even if vacancy formation is enhanced, justifying the current focus on improving the oxidative power of ceria. We briefly examine a catalytic cycle: the reaction of CO with adsorbed O-2 on the undoped and doped surfaces, and find that the doped (110) surface facilitates CO oxidation. en
dc.description.sponsorship European Commission (NATCO, Grant No. FP6-511925 and REALISE, Grant No. FP6-16172); Science Foundation Ireland (SFI funded computing resources at Tyndall and the 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 AIP Publishing en
dc.rights © 2009 American Institute of Physics. 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 The Journal of Chemical Physics 2009 130:14, and may be found at http://aip.scitation.org/doi/abs/10.1063/1.3110702 en
dc.subject Vacancies en
dc.subject Surface oxidation en
dc.subject Doping en
dc.subject Adsorption en
dc.subject Surface structure en
dc.subject Catalysts en
dc.subject Cerium compounds en
dc.subject Density functional theory en
dc.subject Gold en
dc.subject Oxidation en
dc.subject Oxygen en
dc.subject Reduction (chemical) en
dc.subject Surface chemistry en
dc.subject Vacancies (crystal) en
dc.subject Augmented-wave method en
dc.subject Low-index surfaces en
dc.subject Electronic-structure en
dc.subject Co adsorption en
dc.subject CeO2 en
dc.subject Crystal en
dc.subject Metals en
dc.subject Nanoparticles en
dc.subject Spectroscopy en
dc.subject Transition en
dc.title Healing of oxygen vacancies on reduced surfaces of gold-doped 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 2017-12-20T16:18:52Z
dc.description.version Published Version en
dc.internal.rssid 243944334
dc.internal.wokid 000265617200040
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 Chemical Physics en
dc.internal.copyrightchecked No !!CORA!! en
dc.internal.licenseacceptance Yes en
dc.internal.IRISemailaddress michael.nolan@tyndall.ie en


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