SnO-nanocluster modified anatase TiO2 photocatalyst: exploiting the Sn(II) lone pair for a new photocatalyst material with visible light absorption and charge carrier separation

Show simple item record Iwaszuk, Anna Nolan, Michael 2014-04-28T11:48:04Z 2014-04-28T11:48:04Z 2013-04-26
dc.identifier.citation Iwaszuk, A. and Nolan, M. (2013) 'SnO-nanocluster modified anatase TiO2 photocatalyst: exploiting the Sn(ii) lone pair for a new photocatalyst material with visible light absorption and charge carrier separation', Journal of Materials Chemistry A, 1(22), pp. 6670-6677. doi: 10.1039/C3TA10647K en
dc.identifier.volume 1 en
dc.identifier.issued 22 en
dc.identifier.startpage 6670 en
dc.identifier.endpage 6677 en
dc.identifier.issn 2050-7488
dc.identifier.doi 10.1039/c3ta10647k
dc.description.abstract Modifying TiO2 to design new photocatalysts with visible light absorption and reduced charge carrier recombination for photocatalytic depollution or water splitting is a very active field. A promising approach is to deposit small nanoclusters of a metal oxide on a semiconducting oxide such as TiO2 or ZnGa2O4. In this paper we present a first principles density functional theory (DFT) investigation of a novel concept in photocatalyst materials design: Sn(II)O nanoclusters supported on TiO2 anatase (001) and demonstrate that the presence of the Sn(II)-O lone pair in the nanoclusters gives a new approach to engineering key properties for photocatalysis. The modification of anatase with Sn(II)O reduces the band gap over unmodified anatase, thus activating the material to visible light. This arises from the upwards shift of the valence band, due to the presence of the Sn 5s-O 2p lone pair in the nanocluster. Enhanced charge separation, which is key for photocatalytic efficiency, arises from the separation of electrons and holes onto the anatase surface and the Sn(II)O nanocluster. This work realises a new strategy of exploiting the lone pair in elements such as Sn to raise the VB edge of modified TiO2 and enhance charge separation in new photocatalyst materials. en
dc.description.sponsorship Science Foundation Ireland and Higher Education Authority (SFI and Higher Education Authority funded Irish Centre for High End Computing); European Commission (European Cooperation in Science and Technology COST Action CM1104 “Reducible Oxide Chemistry, Structure and Functions”) en
dc.format.mimetype application/pdf en
dc.language.iso en en
dc.publisher The Royal Society of Chemistry en
dc.rights © The Royal Society of Chemistry 2013. This is the Accepted Manuscript version of a published work that appeared in final form in Journal of Materials Chemistry A. To access the final published version of record, see en
dc.subject Density functional theory (DFT) en
dc.subject Titanium(IV) dioxide en
dc.subject Doped TiO2 en
dc.subject Iron oxide en
dc.subject Electronic structure en
dc.subject Rutile TiO2 en
dc.subject Band-gap en
dc.subject Surface en
dc.subject Irradiation en
dc.subject 1st principles en
dc.title SnO-nanocluster modified anatase TiO2 photocatalyst: exploiting the Sn(II) lone pair for a new photocatalyst material with visible light absorption and charge carrier separation 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 2014-04-08T12:41:41Z
dc.description.version Accepted Version en
dc.internal.rssid 243941539
dc.internal.wokid 000318941200024
dc.contributor.funder Science Foundation Ireland
dc.contributor.funder Higher Education Authority
dc.contributor.funder European Cooperation in Science and Technology
dc.contributor.funder European Commission
dc.description.status Peer reviewed en
dc.identifier.journaltitle Journal of Materials Chemistry A en
dc.internal.copyrightchecked Yes. !!CORA!! AV permitted 12 months are first publication on. en
dc.internal.licenseacceptance Yes en
dc.internal.IRISemailaddress 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/

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