Synergetic interplay between metal (Pt) and nonmetal (C) species in codoped TiO2: A DFT+U study

Autores
Morgade, Cecilia Ines Nora; Cabeza, Gabriela Fernanda
Año de publicación
2016
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The structural, energetic, magnetic and electronic properties of Pt-C-doped and Pt/C-codoped TiO2 have been studied using first-principle calculations to elucidate the effect of the metal-nonmetal interactions. Compared with other non-metals, C-doping induces the formation of complex structures on titania. From the analysis of the electronic structures of the C-doping system, band gap narrowing as well as the formation of localized gap states are observed in it. The calculated results are in agreement with the experimental absorptions observed in the UV-visible diffuse reflectance spectroscopy spectra. Based on our results, the main findings relating to Pt/C codoping are the formation of highly symmetric coordination-like compounds and the formation of impurity states in the band gap that could be propitious for the separation of photoexcited electron-hole pairs. Is especially remarkable the case of Pt/C@Ti-codoped TiO2 which could be the most effective for the redox reaction of H2O to produce H2 and O2 because it presents the greatest narrowing of the band gap, the lower shift of the conduction band and it is the only one that favorably modifies the position of valence band. All are necessary conditions for the reaction mentioned.
Fil: Morgade, Cecilia Ines Nora. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina. Universidad Tecnológica Nacional; Argentina
Fil: Cabeza, Gabriela Fernanda. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Materia
C-Pt-Codoping
Density Functional Theory
Electronic Structure
Tio2
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/62156
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Synergetic interplay between metal (Pt) and nonmetal (C) species in codoped TiO2: A DFT+U studyMorgade, Cecilia Ines NoraCabeza, Gabriela FernandaC-Pt-CodopingDensity Functional TheoryElectronic StructureTio2https://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The structural, energetic, magnetic and electronic properties of Pt-C-doped and Pt/C-codoped TiO2 have been studied using first-principle calculations to elucidate the effect of the metal-nonmetal interactions. Compared with other non-metals, C-doping induces the formation of complex structures on titania. From the analysis of the electronic structures of the C-doping system, band gap narrowing as well as the formation of localized gap states are observed in it. The calculated results are in agreement with the experimental absorptions observed in the UV-visible diffuse reflectance spectroscopy spectra. Based on our results, the main findings relating to Pt/C codoping are the formation of highly symmetric coordination-like compounds and the formation of impurity states in the band gap that could be propitious for the separation of photoexcited electron-hole pairs. Is especially remarkable the case of Pt/C@Ti-codoped TiO2 which could be the most effective for the redox reaction of H2O to produce H2 and O2 because it presents the greatest narrowing of the band gap, the lower shift of the conduction band and it is the only one that favorably modifies the position of valence band. All are necessary conditions for the reaction mentioned.Fil: Morgade, Cecilia Ines Nora. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina. Universidad Tecnológica Nacional; ArgentinaFil: Cabeza, Gabriela Fernanda. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; ArgentinaElsevier Science2016-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/62156Morgade, Cecilia Ines Nora; Cabeza, Gabriela Fernanda; Synergetic interplay between metal (Pt) and nonmetal (C) species in codoped TiO2: A DFT+U study; Elsevier Science; Computacional Materials Science; 111; 1-2016; 513-5240927-0256CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.commatsci.2015.09.065info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0927025615006461info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:33:34Zoai:ri.conicet.gov.ar:11336/62156instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-29 09:33:34.255CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Synergetic interplay between metal (Pt) and nonmetal (C) species in codoped TiO2: A DFT+U study
title Synergetic interplay between metal (Pt) and nonmetal (C) species in codoped TiO2: A DFT+U study
spellingShingle Synergetic interplay between metal (Pt) and nonmetal (C) species in codoped TiO2: A DFT+U study
Morgade, Cecilia Ines Nora
C-Pt-Codoping
Density Functional Theory
Electronic Structure
Tio2
title_short Synergetic interplay between metal (Pt) and nonmetal (C) species in codoped TiO2: A DFT+U study
title_full Synergetic interplay between metal (Pt) and nonmetal (C) species in codoped TiO2: A DFT+U study
title_fullStr Synergetic interplay between metal (Pt) and nonmetal (C) species in codoped TiO2: A DFT+U study
title_full_unstemmed Synergetic interplay between metal (Pt) and nonmetal (C) species in codoped TiO2: A DFT+U study
title_sort Synergetic interplay between metal (Pt) and nonmetal (C) species in codoped TiO2: A DFT+U study
dc.creator.none.fl_str_mv Morgade, Cecilia Ines Nora
Cabeza, Gabriela Fernanda
author Morgade, Cecilia Ines Nora
author_facet Morgade, Cecilia Ines Nora
Cabeza, Gabriela Fernanda
author_role author
author2 Cabeza, Gabriela Fernanda
author2_role author
dc.subject.none.fl_str_mv C-Pt-Codoping
Density Functional Theory
Electronic Structure
Tio2
topic C-Pt-Codoping
Density Functional Theory
Electronic Structure
Tio2
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The structural, energetic, magnetic and electronic properties of Pt-C-doped and Pt/C-codoped TiO2 have been studied using first-principle calculations to elucidate the effect of the metal-nonmetal interactions. Compared with other non-metals, C-doping induces the formation of complex structures on titania. From the analysis of the electronic structures of the C-doping system, band gap narrowing as well as the formation of localized gap states are observed in it. The calculated results are in agreement with the experimental absorptions observed in the UV-visible diffuse reflectance spectroscopy spectra. Based on our results, the main findings relating to Pt/C codoping are the formation of highly symmetric coordination-like compounds and the formation of impurity states in the band gap that could be propitious for the separation of photoexcited electron-hole pairs. Is especially remarkable the case of Pt/C@Ti-codoped TiO2 which could be the most effective for the redox reaction of H2O to produce H2 and O2 because it presents the greatest narrowing of the band gap, the lower shift of the conduction band and it is the only one that favorably modifies the position of valence band. All are necessary conditions for the reaction mentioned.
Fil: Morgade, Cecilia Ines Nora. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina. Universidad Tecnológica Nacional; Argentina
Fil: Cabeza, Gabriela Fernanda. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
description The structural, energetic, magnetic and electronic properties of Pt-C-doped and Pt/C-codoped TiO2 have been studied using first-principle calculations to elucidate the effect of the metal-nonmetal interactions. Compared with other non-metals, C-doping induces the formation of complex structures on titania. From the analysis of the electronic structures of the C-doping system, band gap narrowing as well as the formation of localized gap states are observed in it. The calculated results are in agreement with the experimental absorptions observed in the UV-visible diffuse reflectance spectroscopy spectra. Based on our results, the main findings relating to Pt/C codoping are the formation of highly symmetric coordination-like compounds and the formation of impurity states in the band gap that could be propitious for the separation of photoexcited electron-hole pairs. Is especially remarkable the case of Pt/C@Ti-codoped TiO2 which could be the most effective for the redox reaction of H2O to produce H2 and O2 because it presents the greatest narrowing of the band gap, the lower shift of the conduction band and it is the only one that favorably modifies the position of valence band. All are necessary conditions for the reaction mentioned.
publishDate 2016
dc.date.none.fl_str_mv 2016-01
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/62156
Morgade, Cecilia Ines Nora; Cabeza, Gabriela Fernanda; Synergetic interplay between metal (Pt) and nonmetal (C) species in codoped TiO2: A DFT+U study; Elsevier Science; Computacional Materials Science; 111; 1-2016; 513-524
0927-0256
CONICET Digital
CONICET
url http://hdl.handle.net/11336/62156
identifier_str_mv Morgade, Cecilia Ines Nora; Cabeza, Gabriela Fernanda; Synergetic interplay between metal (Pt) and nonmetal (C) species in codoped TiO2: A DFT+U study; Elsevier Science; Computacional Materials Science; 111; 1-2016; 513-524
0927-0256
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1016/j.commatsci.2015.09.065
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0927025615006461
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier Science
publisher.none.fl_str_mv Elsevier Science
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.070432

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