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

dc.contributor.authorIwaszuk, Anna
dc.contributor.authorNolan, Michael
dc.contributor.funderScience Foundation Ireland
dc.contributor.funderHigher Education Authority
dc.contributor.funderEuropean Cooperation in Science and Technology
dc.contributor.funderEuropean Commission
dc.date.accessioned2014-04-28T11:48:04Z
dc.date.available2014-04-28T11:48:04Z
dc.date.issued2013-04-26
dc.date.updated2014-04-08T12:41:41Z
dc.description.abstractModifying 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.sponsorshipScience 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.description.statusPeer revieweden
dc.description.versionAccepted Versionen
dc.format.mimetypeapplication/pdfen
dc.identifier.citationIwaszuk, 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/C3TA10647Ken
dc.identifier.doi10.1039/c3ta10647k
dc.identifier.endpage6677en
dc.identifier.issn2050-7488
dc.identifier.issued22en
dc.identifier.journaltitleJournal of Materials Chemistry Aen
dc.identifier.startpage6670en
dc.identifier.urihttps://hdl.handle.net/10468/1539
dc.identifier.volume1en
dc.language.isoenen
dc.publisherThe Royal Society of Chemistryen
dc.relation.projectinfo:eu-repo/grantAgreement/SFI/SFI Starting Investigator Research Grant (SIRG)/09/SIRG/I1620/IE/EMOIN: Engineering Metal Oxide Interfaces For Renewable Energy Photocatalysis/
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 http://pubs.rsc.org/en/content/articlepdf/2013/ta/c3ta10647ken
dc.subjectDensity functional theory (DFT)en
dc.subjectTitanium(IV) dioxideen
dc.subjectDoped TiO2en
dc.subjectIron oxideen
dc.subjectElectronic structureen
dc.subjectRutile TiO2en
dc.subjectBand-gapen
dc.subjectSurfaceen
dc.subjectIrradiationen
dc.subject1st principlesen
dc.titleSnO-nanocluster modified anatase TiO2 photocatalyst: exploiting the Sn(II) lone pair for a new photocatalyst material with visible light absorption and charge carrier separationen
dc.typeArticle (peer-reviewed)en
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