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Enhancing photocatalytic properties of rutile TiO2 by codoping with N and metals e Ab initio study

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dc.contributor.authorBelosevic-Cavor, J.
dc.contributor.authorBatalovic, K.
dc.contributor.authorKoteski, V.
dc.contributor.authorRadakovic, J.
dc.contributor.authorRangel, C. M.
dc.date.accessioned2016-05-04T11:52:36Z
dc.date.available2016-05-04T11:52:36Z
dc.date.issued2015
dc.description.abstractSubstitutional N to O and M to Ti (M = Pt, V, Sb) codoped rutile TiO2 was investigated using density functional theory (DFT) 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 photogenerated charges.pt_PT
dc.identifier.citationBelosevic-Cavor, J.; Batalovic, K.; Koteski, V.; Radakovic, J.; Rangel, C.M. - Enhancing photocatalytic properties of rutile TiO2 by codoping with N and metals e Ab initio study. In: International Journal of Hydrogen Energy, 2015, Vol. 40, p. 9696-9703pt_PT
dc.identifier.doi10.1016/j.ijhydene.2015.06.001pt_PT
dc.identifier.issn0360-3199
dc.identifier.urihttp://hdl.handle.net/10400.9/2960
dc.language.isoengpt_PT
dc.peerreviewedyespt_PT
dc.publisherElsevierpt_PT
dc.relationPortugal/Serbia bilateral project no.: 451- 03-02328/2012-14/04pt_PT
dc.relation.publisherversionhttp://dx.doi.org/10.1016/j.ijhydene.2015.06.001pt_PT
dc.subjectHydrogen productionpt_PT
dc.subjectPhotocatalysispt_PT
dc.subjectSolar hydrogenpt_PT
dc.subjectTitanium dioxidept_PT
dc.titleEnhancing photocatalytic properties of rutile TiO2 by codoping with N and metals e Ab initio studypt_PT
dc.typejournal article
dspace.entity.typePublication
oaire.citation.endPage9703pt_PT
oaire.citation.startPage9696pt_PT
oaire.citation.titleInternational Journal of Hydrogen Energypt_PT
oaire.citation.volume40pt_PT
person.familyNameRangel
person.givenNameCarmen M.
person.identifier.ciencia-idAA13-FF7C-9E29
person.identifier.orcid0000-0001-7996-8142
person.identifier.ridD-5477-2011
person.identifier.scopus-author-id7006108156
rcaap.rightsopenAccesspt_PT
rcaap.typearticlept_PT
relation.isAuthorOfPublication804e595a-d539-46a2-ae78-6cadc8ca9457
relation.isAuthorOfPublication.latestForDiscovery804e595a-d539-46a2-ae78-6cadc8ca9457

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