Show simple item record

dc.creatorBelošević-Čavor, Jelena
dc.creatorBatalović, Katarina
dc.creatorKoteski, Vasil J.
dc.creatorRadaković, Jana
dc.creatorRangel, C. M.
dc.date.accessioned2018-03-01T16:19:21Z
dc.date.available2018-03-01T16:19:21Z
dc.date.issued2015
dc.identifier.issn0360-3199 (print)
dc.identifier.issn1879-3487 (electronic)
dc.identifier.urihttp://vinar.vin.bg.ac.rs/handle/123456789/676
dc.description.abstractSubstitutional N to O and M to Ti (M = Pt, V, Sb) codoped rutile TiO2 was investigated using density functional theory (OFT) based calculations with both standard and hybrid exchange-correlation functionals. The band gaps calculated using generalized gradient approximation (GGA) exhibited narrowing compared to the pure rutile TiO2 in all the investigated cases. In contrast, the results obtained with hybrid exchange-correlation functional showed that there was no band gap narrowing, but doping induced localized states within the band gap just above the valence band, as well as below the conduction band for Pt doped TiO2. The presence of broad intermediate states (IS) in the band gap could enhance visible light absorption through a two step optical transition from the valence to the conduction band via the IS and at the same time lower recombination of the photo-generated charges. Copyright (C) 2015, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.en
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/171001/RS//
dc.relationinfo:eu-repo/grantAgreement/MESTD/Integrated and Interdisciplinary Research (IIR or III)/45018/RS//
dc.relationFCT Fundacao para a Ciencia e Tecnologia, through Portugal/Serbia bilateral project [451-03-02328/2012-14/04]
dc.rightsopenAccessen
dc.sourceInternational Journal of Hydrogen Energyen
dc.subjectN-metal codoped rutile TiO2en
dc.subjectPhotocatalytic efficiencyen
dc.subjectFirst principles calculationsen
dc.titleEnhancing photocatalytic properties of rutile TiO2 by codoping with N and metals - Ab initio studyen
dc.typearticleen
dcterms.abstractБелошевић-Чавор Јелена; Радаковић Јана; Котески Васил Ј.; Баталовић Катарина; Рангел, Ц. М.;
dc.citation.volume40
dc.citation.issue31
dc.citation.spage9696
dc.citation.epage9703
dc.identifier.wos000358626100009
dc.identifier.doi10.1016/j.ijhydene.2015.06.001
dc.citation.rankM21
dc.identifier.scopus2-s2.0-84938199214
dc.identifier.fulltexthttp://vinar.vin.bg.ac.rs//bitstream/id/13756/672.pdf


Files in this item

Thumbnail

This item appears in the following Collection(s)

Show simple item record