Enhancing photocatalytic properties of rutile TiO2 by codoping with N and metals e Ab initio study
Autor(a) principal: | |
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Data de Publicação: | 2015 |
Outros Autores: | , , , |
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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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 |
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Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
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RCAAP |
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RCAAP |
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Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
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Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
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Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
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1799130227124731904 |