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

Detalhes bibliográficos
Autor(a) principal: Belosevic-Cavor, J.
Data de Publicação: 2015
Outros Autores: Batalovic, K., Koteski, V., Radakovic, J., Rangel, C. M.
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
Texto Completo: http://hdl.handle.net/10400.9/2960
Resumo: Substitutional 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.
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spelling Enhancing photocatalytic properties of rutile TiO2 by codoping with N and metals e Ab initio studyHydrogen productionPhotocatalysisSolar hydrogenTitanium dioxideSubstitutional 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.ElsevierRepositório do LNEGBelosevic-Cavor, J.Batalovic, K.Koteski, V.Radakovic, J.Rangel, C. M.2016-05-04T11:52:36Z2015-01-01T00:00:00Z2015-01-01T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10400.9/2960engBelosevic-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. 9696-97030360-319910.1016/j.ijhydene.2015.06.001info:eu-repo/semantics/openAccessreponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAP2022-09-06T12:28:16Zoai:repositorio.lneg.pt:10400.9/2960Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T15:36:07.500893Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse
dc.title.none.fl_str_mv Enhancing photocatalytic properties of rutile TiO2 by codoping with N and metals e Ab initio study
title Enhancing photocatalytic properties of rutile TiO2 by codoping with N and metals e Ab initio study
spellingShingle Enhancing photocatalytic properties of rutile TiO2 by codoping with N and metals e Ab initio study
Belosevic-Cavor, J.
Hydrogen production
Photocatalysis
Solar hydrogen
Titanium dioxide
title_short Enhancing photocatalytic properties of rutile TiO2 by codoping with N and metals e Ab initio study
title_full Enhancing photocatalytic properties of rutile TiO2 by codoping with N and metals e Ab initio study
title_fullStr Enhancing photocatalytic properties of rutile TiO2 by codoping with N and metals e Ab initio study
title_full_unstemmed Enhancing photocatalytic properties of rutile TiO2 by codoping with N and metals e Ab initio study
title_sort Enhancing photocatalytic properties of rutile TiO2 by codoping with N and metals e Ab initio study
author Belosevic-Cavor, J.
author_facet Belosevic-Cavor, J.
Batalovic, K.
Koteski, V.
Radakovic, J.
Rangel, C. M.
author_role author
author2 Batalovic, K.
Koteski, V.
Radakovic, J.
Rangel, C. M.
author2_role author
author
author
author
dc.contributor.none.fl_str_mv Repositório do LNEG
dc.contributor.author.fl_str_mv Belosevic-Cavor, J.
Batalovic, K.
Koteski, V.
Radakovic, J.
Rangel, C. M.
dc.subject.por.fl_str_mv Hydrogen production
Photocatalysis
Solar hydrogen
Titanium dioxide
topic Hydrogen production
Photocatalysis
Solar hydrogen
Titanium dioxide
description Substitutional 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.
publishDate 2015
dc.date.none.fl_str_mv 2015-01-01T00:00:00Z
2015-01-01T00:00:00Z
2016-05-04T11:52:36Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://hdl.handle.net/10400.9/2960
url http://hdl.handle.net/10400.9/2960
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv Belosevic-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. 9696-9703
0360-3199
10.1016/j.ijhydene.2015.06.001
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
dc.source.none.fl_str_mv reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
instacron:RCAAP
instname_str Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
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reponame_str Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
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repository.name.fl_str_mv Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
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