The nature of interfaces and charge trapping sites in photocatalytic mixed-phase TiO2 from first principles modeling

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dc.contributor.author Garcia, Juan C.
dc.contributor.author Nolan, Michael
dc.contributor.author Deskins, N. Aaron
dc.date.accessioned 2017-12-20T15:30:58Z
dc.date.available 2017-12-20T15:30:58Z
dc.date.issued 2015-01-12
dc.identifier.citation Garcia, J. C., Nolan, M. and Deskins, N. A. (2015) 'The nature of interfaces and charge trapping sites in photocatalytic mixed-phase TiO2 from first principles modeling', The Journal of Chemical Physics, 142(2), 024708 (10pp). doi: 10.1063/1.4905122 en
dc.identifier.volume 142 en
dc.identifier.startpage 024708-1 en
dc.identifier.endpage 024708-10 en
dc.identifier.issn 0021-9606
dc.identifier.uri http://hdl.handle.net/10468/5203
dc.identifier.doi 10.1063/1.4905122
dc.description.abstract Mixed phase rutile/anatase catalysts show increased reactivity compared with the pure phases alone. However, the mechanism causing this effect is not fully understood. The electronic properties of the interface and the relative energy of the electron in each phase play a key role in lowering the rate of recombination of electron hole pairs. Using density functional theory and the +U correction, we calculated the bands offsets between the phases taking into account the effect of the interface. Our model included several thousands atoms, and thus is a good representation of an interface between actual nanoparticles. We found rutile to have both higher conduction and valence band offsets than rutile, leading to an accumulation of electrons in the anatase phase accompanied by hole accumulation in the rutile phase. We also probed the electronic structure of our heterostructure and found a gap state caused by electrons localized in undercoordinated Ti atoms which were present within the interfacial region. Interfaces between bulk materials and between exposed surfaces both showed electron trapping at undercoordinated sites. These undercoordinated (typically four) atoms present localized electrons that could enable reduction reactions in the interfacial region, and could explain the increased reactivity of mixed-phase TiO2 photocatalyst materials. en
dc.description.sponsorship Science Foundation Ireland and Higher Education Authority (Irish Centre for High End Computing); European Commission (FP7 Research Infrastructures Project PRACE-RI; 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 AIP Publishing en
dc.rights © 2015 AIP Publishing LLC. 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 2015 142:2 and may be found at http://aip.scitation.org/doi/abs/10.1063/1.4905122 en
dc.subject Ab initio calculations en
dc.subject Catalysis en
dc.subject Catalysts en
dc.subject Conduction bands en
dc.subject Density functional theory en
dc.subject Electron traps en
dc.subject Electron-hole recombination en
dc.subject Energy gap en
dc.subject Interface states en
dc.subject Nanoparticles en
dc.subject Photochemistry en
dc.subject Reaction kinetics theory en
dc.subject Reduction (chemical) en
dc.subject Interface structure en
dc.subject Electrostatics en
dc.subject Valence bands en
dc.subject Interfacial properties en
dc.subject Surface structure en
dc.title The nature of interfaces and charge trapping sites in photocatalytic mixed-phase TiO2 from first principles modeling 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 2017-12-20T12:21:22Z
dc.description.version Published Version en
dc.internal.rssid 348784166
dc.internal.wokid WOS:000348129700049
dc.contributor.funder Science Foundation Ireland en
dc.contributor.funder Higher Education Authority en
dc.contributor.funder European Commission en
dc.contributor.funder Seventh Framework Programme en
dc.contributor.funder Partnership for Advanced Computing in Europe AISBL en
dc.contributor.funder European Cooperation in Science and Technology 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
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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