Local interfacial structure influences charge localization in titania composites: Beyond the band alignment paradigm

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dc.contributor.author Nolan, Michael
dc.contributor.author Deskins, N. Aaron
dc.contributor.author Schwartzenberg, Kevin C.
dc.contributor.author Gray, Kimberly A.
dc.date.accessioned 2017-11-01T15:02:12Z
dc.date.available 2017-11-01T15:02:12Z
dc.date.issued 2016-01
dc.identifier.citation Nolan, M., Deskins, N. A., Schwartzenberg, K. C. and Gray, K. A. (2016) 'Local Interfacial Structure Influences Charge Localization in Titania Composites: Beyond the Band Alignment Paradigm', The Journal of Physical Chemistry C, 120(3), pp. 1808-1815. 10.1021/acs.jpcc.5b12326 en
dc.identifier.volume 120 en
dc.identifier.startpage 1808 en
dc.identifier.endpage 1815 en
dc.identifier.issn 1932-7447
dc.identifier.uri http://hdl.handle.net/10468/4941
dc.identifier.doi 10.1021/acs.jpcc.5b12326
dc.description.abstract The phase junction of nanocomposite materials is key to enhanced performance but is largely ignored in recent theoretical examinations of photocatalytic interactions in titania-based composites. Computational advances now allow more precise modeling of the electronic and optical properties of composites, and focusing on mixed-phase TiO2 as a model, we use density functional theory (DFT) to interrogate the essential structural feature, namely, the rutile anatase interface, and its relationship to photogenerated charge localization, bulk band alignments, and defect formation. The interfacial region is disordered and distinct from rutile and anatase and contains low coordinated Ti sites and oxygen vacancies, both drivers of charge localization. The relaxations of the interface upon formation of excited electrons and holes determine the final location of charges which cannot always be predicted from bulk band alignments. A detailed understanding of the interfacial phase junction lays the foundation for directed synthesis of highly active and efficient composite photocatalysts. en
dc.description.sponsorship European Commission (European Commission through the COST Action CM1104 “Reducible Metal Oxides, Structure and Function”); Partnership for Advanced Computing in Europe AISBL, (PRACE (RI-261557, RI-283493 and RI-312763) (Distributed European Computing Initiative (DECI)); National Science Foundation (CBET-1438721); 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 American Chemical Society en
dc.rights © 2016 American Chemical Society. ACS AuthorChoice - This is an open access article published under an ACS AuthorChoice License, which permits copying and redistribution of the article or any adaptations for non-commercial purposes. en
dc.rights.uri http://pubs.acs.org/page/policy/authorchoice_termsofuse.html en
dc.subject TiO2 en
dc.subject Photocatalysis en
dc.subject Interfaces en
dc.subject Rutile en
dc.subject Anatase en
dc.subject DFT+U en
dc.subject Charge localisation, en
dc.subject Coordination en
dc.subject Mixed-phase TiO2 en
dc.subject Visible-light absorption en
dc.subject Photocatalytic activity en
dc.subject Anatase TiO2 en
dc.subject Rutile TiO2 en
dc.subject Molecular dynamics en
dc.subject Carrier separation en
dc.subject Bilayer films en
dc.subject Surface en
dc.subject Nanocomposites en
dc.title Local interfacial structure influences charge localization in titania composites: Beyond the band alignment paradigm 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 2017-11-01T14:47:58Z
dc.description.version Published Version en
dc.internal.rssid 348786238
dc.internal.wokid WOS:000369116100048
dc.contributor.funder Science Foundation Ireland en
dc.contributor.funder European Cooperation in Science and Technology en
dc.contributor.funder European Commission en
dc.contributor.funder National Science Foundation en
dc.contributor.funder Partnership for Advanced Computing in Europe AISBL en
dc.contributor.funder Higher Education Authority en
dc.description.status Peer reviewed en
dc.identifier.journaltitle Journal of Physical Chemistry C 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
dc.relation.project info:eu-repo/grantAgreement/SFI/SFI US Ireland R&D Partnership/14/US/E2915/IE/SusChEM: Using theory-driven design to tailor novel nanocomposite oxides for solar fuel production/ en

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