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

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dc.contributor.authorNolan, Michael
dc.contributor.authorDeskins, N. Aaron
dc.contributor.authorSchwartzenberg, Kevin C.
dc.contributor.authorGray, Kimberly A.
dc.contributor.funderScience Foundation Irelanden
dc.contributor.funderEuropean Cooperation in Science and Technologyen
dc.contributor.funderEuropean Commissionen
dc.contributor.funderNational Science Foundationen
dc.contributor.funderPartnership for Advanced Computing in Europe AISBLen
dc.contributor.funderHigher Education Authorityen
dc.date.accessioned2017-11-01T15:02:12Z
dc.date.available2017-11-01T15:02:12Z
dc.date.issued2016-01
dc.date.updated2017-11-01T14:47:58Z
dc.description.abstractThe 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.sponsorshipEuropean 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.description.statusPeer revieweden
dc.description.versionPublished Versionen
dc.format.mimetypeapplication/pdfen
dc.identifier.citationNolan, 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.5b12326en
dc.identifier.doi10.1021/acs.jpcc.5b12326
dc.identifier.endpage1815en
dc.identifier.issn1932-7447
dc.identifier.journaltitleJournal of Physical Chemistry Cen
dc.identifier.startpage1808en
dc.identifier.urihttps://hdl.handle.net/10468/4941
dc.identifier.volume120en
dc.language.isoenen
dc.publisherAmerican Chemical Societyen
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/en
dc.relation.projectinfo: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
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.urihttp://pubs.acs.org/page/policy/authorchoice_termsofuse.htmlen
dc.subjectTiO2en
dc.subjectPhotocatalysisen
dc.subjectInterfacesen
dc.subjectRutileen
dc.subjectAnataseen
dc.subjectDFT+Uen
dc.subjectCharge localisation,en
dc.subjectCoordinationen
dc.subjectMixed-phase TiO2en
dc.subjectVisible-light absorptionen
dc.subjectPhotocatalytic activityen
dc.subjectAnatase TiO2en
dc.subjectRutile TiO2en
dc.subjectMolecular dynamicsen
dc.subjectCarrier separationen
dc.subjectBilayer filmsen
dc.subjectSurfaceen
dc.subjectNanocompositesen
dc.titleLocal interfacial structure influences charge localization in titania composites: Beyond the band alignment paradigmen
dc.typeArticle (peer-reviewed)en
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