First-principles study of codoping TiO2 systems capable of improving the specific surface area and the dissociation of H2O to generate H2 and O2

Autores
Morgade, Cecilia Ines Nora; Cabeza, Gabriela Fernanda
Año de publicación
2017
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In this study, theoretical results of structural, electronic and magnetic properties of codoped anatase TiO2 using metals (Pt, V) and nonmetals (C, N) to obtain insight into the codoping effect are reported. Results of monodoped systems with N, C, V and Pt are also reported. The way different pairs of metal-nonmetal dopants affect the positions of the edge of the valence and conduction bands, and consequently their redox potential in the search for the best candidate for water splitting into H2 and O2 has also been studied. In this sense, density functional calculations show that the particular case of Pt-C@Ti codoped TiO2 would be the most efficient for the mentioned reaction. In addition, it is pointed out that the formation of particular structures observed is due to the interaction metal-nonmetal (M-NM) rather than the particular nature of the foreign atoms. The analysis also shows that the systems presenting the highest interplanar spacing in the crystal structure are V-C@O and Pt-C@O, unlike Pt-N@O that has not shown significant modifications. This could translate into an enhancement in the specific surface area, particularly observed in the case of V-C@O.
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
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
Codoping
Density Functional Theory
Electronic Structure
Tio2
Water Splitting
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/63319
Acceder
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spelling First-principles study of codoping TiO2 systems capable of improving the specific surface area and the dissociation of H2O to generate H2 and O2Morgade, Cecilia Ines NoraCabeza, Gabriela FernandaCodopingDensity Functional TheoryElectronic StructureTio2Water Splittinghttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1In this study, theoretical results of structural, electronic and magnetic properties of codoped anatase TiO2 using metals (Pt, V) and nonmetals (C, N) to obtain insight into the codoping effect are reported. Results of monodoped systems with N, C, V and Pt are also reported. The way different pairs of metal-nonmetal dopants affect the positions of the edge of the valence and conduction bands, and consequently their redox potential in the search for the best candidate for water splitting into H2 and O2 has also been studied. In this sense, density functional calculations show that the particular case of Pt-C@Ti codoped TiO2 would be the most efficient for the mentioned reaction. In addition, it is pointed out that the formation of particular structures observed is due to the interaction metal-nonmetal (M-NM) rather than the particular nature of the foreign atoms. The analysis also shows that the systems presenting the highest interplanar spacing in the crystal structure are V-C@O and Pt-C@O, unlike Pt-N@O that has not shown significant modifications. This could translate into an enhancement in the specific surface area, particularly observed in the case of V-C@O.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; 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 Science2017-02info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/63319Morgade, Cecilia Ines Nora; Cabeza, Gabriela Fernanda; First-principles study of codoping TiO2 systems capable of improving the specific surface area and the dissociation of H2O to generate H2 and O2; Elsevier Science; Computational Materials Science; 127; 2-2017; 204-2100927-0256CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0927025616305559info:eu-repo/semantics/altIdentifier/doi/10.1016/j.commatsci.2016.10.038info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:35:57Zoai:ri.conicet.gov.ar:11336/63319instacron: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 09:35:58.168CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv First-principles study of codoping TiO2 systems capable of improving the specific surface area and the dissociation of H2O to generate H2 and O2
title First-principles study of codoping TiO2 systems capable of improving the specific surface area and the dissociation of H2O to generate H2 and O2
spellingShingle First-principles study of codoping TiO2 systems capable of improving the specific surface area and the dissociation of H2O to generate H2 and O2
Morgade, Cecilia Ines Nora
Codoping
Density Functional Theory
Electronic Structure
Tio2
Water Splitting
title_short First-principles study of codoping TiO2 systems capable of improving the specific surface area and the dissociation of H2O to generate H2 and O2
title_full First-principles study of codoping TiO2 systems capable of improving the specific surface area and the dissociation of H2O to generate H2 and O2
title_fullStr First-principles study of codoping TiO2 systems capable of improving the specific surface area and the dissociation of H2O to generate H2 and O2
title_full_unstemmed First-principles study of codoping TiO2 systems capable of improving the specific surface area and the dissociation of H2O to generate H2 and O2
title_sort First-principles study of codoping TiO2 systems capable of improving the specific surface area and the dissociation of H2O to generate H2 and O2
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 Codoping
Density Functional Theory
Electronic Structure
Tio2
Water Splitting
topic Codoping
Density Functional Theory
Electronic Structure
Tio2
Water Splitting
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv In this study, theoretical results of structural, electronic and magnetic properties of codoped anatase TiO2 using metals (Pt, V) and nonmetals (C, N) to obtain insight into the codoping effect are reported. Results of monodoped systems with N, C, V and Pt are also reported. The way different pairs of metal-nonmetal dopants affect the positions of the edge of the valence and conduction bands, and consequently their redox potential in the search for the best candidate for water splitting into H2 and O2 has also been studied. In this sense, density functional calculations show that the particular case of Pt-C@Ti codoped TiO2 would be the most efficient for the mentioned reaction. In addition, it is pointed out that the formation of particular structures observed is due to the interaction metal-nonmetal (M-NM) rather than the particular nature of the foreign atoms. The analysis also shows that the systems presenting the highest interplanar spacing in the crystal structure are V-C@O and Pt-C@O, unlike Pt-N@O that has not shown significant modifications. This could translate into an enhancement in the specific surface area, particularly observed in the case of V-C@O.
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
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 In this study, theoretical results of structural, electronic and magnetic properties of codoped anatase TiO2 using metals (Pt, V) and nonmetals (C, N) to obtain insight into the codoping effect are reported. Results of monodoped systems with N, C, V and Pt are also reported. The way different pairs of metal-nonmetal dopants affect the positions of the edge of the valence and conduction bands, and consequently their redox potential in the search for the best candidate for water splitting into H2 and O2 has also been studied. In this sense, density functional calculations show that the particular case of Pt-C@Ti codoped TiO2 would be the most efficient for the mentioned reaction. In addition, it is pointed out that the formation of particular structures observed is due to the interaction metal-nonmetal (M-NM) rather than the particular nature of the foreign atoms. The analysis also shows that the systems presenting the highest interplanar spacing in the crystal structure are V-C@O and Pt-C@O, unlike Pt-N@O that has not shown significant modifications. This could translate into an enhancement in the specific surface area, particularly observed in the case of V-C@O.
publishDate 2017
dc.date.none.fl_str_mv 2017-02
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/11336/63319
Morgade, Cecilia Ines Nora; Cabeza, Gabriela Fernanda; First-principles study of codoping TiO2 systems capable of improving the specific surface area and the dissociation of H2O to generate H2 and O2; Elsevier Science; Computational Materials Science; 127; 2-2017; 204-210
0927-0256
CONICET Digital
CONICET
url http://hdl.handle.net/11336/63319
identifier_str_mv Morgade, Cecilia Ines Nora; Cabeza, Gabriela Fernanda; First-principles study of codoping TiO2 systems capable of improving the specific surface area and the dissociation of H2O to generate H2 and O2; Elsevier Science; Computational Materials Science; 127; 2-2017; 204-210
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/url/https://www.sciencedirect.com/science/article/pii/S0927025616305559
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.commatsci.2016.10.038
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.format.none.fl_str_mv 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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