Electronic coupling in iron oxide-modified TiO2 leads to a reduced band gap and charge separation for visible light active photocatalysis

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dc.contributor.author Nolan, Michael
dc.date.accessioned 2017-12-18T15:06:41Z
dc.date.available 2017-12-18T15:06:41Z
dc.date.issued 2011-09-15
dc.identifier.citation Nolan, M. (2011) 'Electronic coupling in iron oxide-modified TiO2 leads to a reduced band gap and charge separation for visible light active photocatalysis', Physical Chemistry Chemical Physics, 13(40), pp. 18194-18199. doi: 10.1039/c1cp21418g en
dc.identifier.volume 13 en
dc.identifier.startpage 18194 en
dc.identifier.endpage 18199 en
dc.identifier.issn 1463-9076
dc.identifier.uri http://hdl.handle.net/10468/5188
dc.identifier.doi 10.1039/c1cp21418g
dc.description.abstract In recent experiments Tada et al. have shown that TiO2 surfaces modified with iron oxide display visible light photocatalytic activity. This paper presents first principles simulations of iron oxide clusters adsorbed at the rutile TiO2 (110) surface to elucidate the origin of the visible light photocatalytic activity of iron oxide modified TiO2. Small iron oxide clusters adsorb at rutile (110) surface and their presence shifts the valence band so that the band gap of the composite is narrowed towards the visible, thus confirming the origin of the visible light activity of this composite material. The presence of iron oxide at the TiO2 surface leads to charge separation, which is the origin of enhanced photocatalytic efficiency, consistent with experimental photoluminesence and photocurrent data. Surface modification of a metal oxide is thus an interesting route in the development of visible light photocatalytic materials. en
dc.description.sponsorship Science Foundation Ireland and Higher Education Authority (Irish Centre for High End Computing) en
dc.format.mimetype application/pdf en
dc.language.iso en en
dc.publisher Royal Society of Chemistry en
dc.rights © the Owner Societies 2011. This is the accepted manuscript version of an article published in Physical Chemistry Chemical Physics. The version of record is available at http://dx.doi.org/10.1039/C1CP21418G en
dc.subject Photocatalysis en
dc.subject Augmented-wave method en
dc.subject Titanium dioxide en
dc.subject Doped TiO2 en
dc.subject Catalytic activity en
dc.subject Anatase TiO2 en
dc.subject Surfaces en
dc.subject Density en
dc.subject Rutile en
dc.subject Films en
dc.subject Ceria en
dc.subject Density functional theory en
dc.title Electronic coupling in iron oxide-modified TiO2 leads to a reduced band gap and charge separation for visible light active photocatalysis 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 2017-12-18T14:59:21Z
dc.description.version Accepted Version en
dc.internal.rssid 348783986
dc.internal.wokid WOS:000295578400031
dc.contributor.funder Science Foundation Ireland en
dc.contributor.funder Higher Education Authority en
dc.description.status Peer reviewed en
dc.identifier.journaltitle Physical Chemistry Chemical Physics 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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