Exploring the effect of partial B-site Al3+-Mg2+ dual substitution on optoelectronic, surface, and photocatalytic properties of BaTaO2N

Autores
Hojamberdiev, Mirabbos; Vargas Balda, Ronald Eduardo; Kadirova, Zukhra C.; Teshima, Katsuya; Lerch, Martin
Año de publicación
2022
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
BaTaO2N is appraised to be one of the few promising 600 nm-class photocatalysts for solar water splitting. However, the presence of structural defects and low charge separation limits its photocatalytic activity. Compared with mono substitution, dual substitution can be more effective in engineering the structural defects and improving the photocatalytic activity if foreign ions are suitably selected. In this work, we involve a dual-substitution approach to partially substitute Al3+ and/or Mg2+ for Ta5+ in BaTaO2N. By maintaining the maximum concentration of Al3+-Mg2+ dual substitution at 5%, the effect of the Al3+-Mg2+ cosubstituent ratio on the optoelectronic, surface, and photocatalytic properties of BaTaO2N is investigated. The Al3+-Mg2+ dual substitution leads to the shift of optical absorption edge toward shorter wavelengths, increasing the optical bandgap energy of BaTaO2N. This effect is more pronounced in the samples with a higher concentration of Mg2+ due to the replacement of N3− by a large number of O2− to compensate charge balance. The initial reaction rates for the evolution of O2 and H2 reveal the improvement in the photocatalytic activity of BaTaO2N due to the partial Al3+-Mg2+ dual substitution. Higher O2 evolution is observed in the samples with a higher concentration of Mg2+, while the H2 evolution rate significantly relies on the increased concentration of Al3+. According to the density functional theory (DFT) calculations, the effective masses of electrons become slightly lower than that of pristine BaTaO2N after partial Al3+-Mg2+ (co)substitution, while a contrary tendency is observed for the effective masses of holes. The calculated positions of the valence band maximum and conduction band minimum are aligned with respect to the normal hydrogen electrode (NHE), and partial Al3+-Mg2+ (co)substituted BaTaO2N photocatalysts can be promising candidates for visible-light-induced water splitting.
Fil: Hojamberdiev, Mirabbos. Technishe Universitat Berlin; Alemania
Fil: Vargas Balda, Ronald Eduardo. Universidad Nacional de San Martin. Instituto Tecnologico de Chascomus. - Consejo Nacional de Investigaciones Cientificas y Tecnicas. Centro Cientifico Tecnologico Conicet - la Plata. Instituto Tecnologico de Chascomus.; Argentina
Fil: Kadirova, Zukhra C.. National University of Uzbekistan; Uzbekistán
Fil: Teshima, Katsuya. Shinshu University; Japón
Fil: Lerch, Martin. Technishe Universitat Berlin; Alemania
Materia
BaTaO2N
PHOTOCATALYTIC PROPERTIES
WATER SPLITTING
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/217443

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network_name_str CONICET Digital (CONICET)
spelling Exploring the effect of partial B-site Al3+-Mg2+ dual substitution on optoelectronic, surface, and photocatalytic properties of BaTaO2NHojamberdiev, MirabbosVargas Balda, Ronald EduardoKadirova, Zukhra C.Teshima, KatsuyaLerch, MartinBaTaO2NPHOTOCATALYTIC PROPERTIESWATER SPLITTINGhttps://purl.org/becyt/ford/2.5https://purl.org/becyt/ford/2BaTaO2N is appraised to be one of the few promising 600 nm-class photocatalysts for solar water splitting. However, the presence of structural defects and low charge separation limits its photocatalytic activity. Compared with mono substitution, dual substitution can be more effective in engineering the structural defects and improving the photocatalytic activity if foreign ions are suitably selected. In this work, we involve a dual-substitution approach to partially substitute Al3+ and/or Mg2+ for Ta5+ in BaTaO2N. By maintaining the maximum concentration of Al3+-Mg2+ dual substitution at 5%, the effect of the Al3+-Mg2+ cosubstituent ratio on the optoelectronic, surface, and photocatalytic properties of BaTaO2N is investigated. The Al3+-Mg2+ dual substitution leads to the shift of optical absorption edge toward shorter wavelengths, increasing the optical bandgap energy of BaTaO2N. This effect is more pronounced in the samples with a higher concentration of Mg2+ due to the replacement of N3− by a large number of O2− to compensate charge balance. The initial reaction rates for the evolution of O2 and H2 reveal the improvement in the photocatalytic activity of BaTaO2N due to the partial Al3+-Mg2+ dual substitution. Higher O2 evolution is observed in the samples with a higher concentration of Mg2+, while the H2 evolution rate significantly relies on the increased concentration of Al3+. According to the density functional theory (DFT) calculations, the effective masses of electrons become slightly lower than that of pristine BaTaO2N after partial Al3+-Mg2+ (co)substitution, while a contrary tendency is observed for the effective masses of holes. The calculated positions of the valence band maximum and conduction band minimum are aligned with respect to the normal hydrogen electrode (NHE), and partial Al3+-Mg2+ (co)substituted BaTaO2N photocatalysts can be promising candidates for visible-light-induced water splitting.Fil: Hojamberdiev, Mirabbos. Technishe Universitat Berlin; AlemaniaFil: Vargas Balda, Ronald Eduardo. Universidad Nacional de San Martin. Instituto Tecnologico de Chascomus. - Consejo Nacional de Investigaciones Cientificas y Tecnicas. Centro Cientifico Tecnologico Conicet - la Plata. Instituto Tecnologico de Chascomus.; ArgentinaFil: Kadirova, Zukhra C.. National University of Uzbekistan; UzbekistánFil: Teshima, Katsuya. Shinshu University; JapónFil: Lerch, Martin. Technishe Universitat Berlin; AlemaniaRoyal Society of Chemistry2022-08info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/217443Hojamberdiev, Mirabbos; Vargas Balda, Ronald Eduardo; Kadirova, Zukhra C.; Teshima, Katsuya; Lerch, Martin; Exploring the effect of partial B-site Al3+-Mg2+ dual substitution on optoelectronic, surface, and photocatalytic properties of BaTaO2N; Royal Society of Chemistry; Materials Advances; 3; 19; 8-2022; 7348-73592633-5409CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://xlink.rsc.org/?DOI=D2MA00611Ainfo:eu-repo/semantics/altIdentifier/doi/10.1039/D2MA00611Ainfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:30:45Zoai:ri.conicet.gov.ar:11336/217443instacron: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 10:30:45.745CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Exploring the effect of partial B-site Al3+-Mg2+ dual substitution on optoelectronic, surface, and photocatalytic properties of BaTaO2N
title Exploring the effect of partial B-site Al3+-Mg2+ dual substitution on optoelectronic, surface, and photocatalytic properties of BaTaO2N
spellingShingle Exploring the effect of partial B-site Al3+-Mg2+ dual substitution on optoelectronic, surface, and photocatalytic properties of BaTaO2N
Hojamberdiev, Mirabbos
BaTaO2N
PHOTOCATALYTIC PROPERTIES
WATER SPLITTING
title_short Exploring the effect of partial B-site Al3+-Mg2+ dual substitution on optoelectronic, surface, and photocatalytic properties of BaTaO2N
title_full Exploring the effect of partial B-site Al3+-Mg2+ dual substitution on optoelectronic, surface, and photocatalytic properties of BaTaO2N
title_fullStr Exploring the effect of partial B-site Al3+-Mg2+ dual substitution on optoelectronic, surface, and photocatalytic properties of BaTaO2N
title_full_unstemmed Exploring the effect of partial B-site Al3+-Mg2+ dual substitution on optoelectronic, surface, and photocatalytic properties of BaTaO2N
title_sort Exploring the effect of partial B-site Al3+-Mg2+ dual substitution on optoelectronic, surface, and photocatalytic properties of BaTaO2N
dc.creator.none.fl_str_mv Hojamberdiev, Mirabbos
Vargas Balda, Ronald Eduardo
Kadirova, Zukhra C.
Teshima, Katsuya
Lerch, Martin
author Hojamberdiev, Mirabbos
author_facet Hojamberdiev, Mirabbos
Vargas Balda, Ronald Eduardo
Kadirova, Zukhra C.
Teshima, Katsuya
Lerch, Martin
author_role author
author2 Vargas Balda, Ronald Eduardo
Kadirova, Zukhra C.
Teshima, Katsuya
Lerch, Martin
author2_role author
author
author
author
dc.subject.none.fl_str_mv BaTaO2N
PHOTOCATALYTIC PROPERTIES
WATER SPLITTING
topic BaTaO2N
PHOTOCATALYTIC PROPERTIES
WATER SPLITTING
purl_subject.fl_str_mv https://purl.org/becyt/ford/2.5
https://purl.org/becyt/ford/2
dc.description.none.fl_txt_mv BaTaO2N is appraised to be one of the few promising 600 nm-class photocatalysts for solar water splitting. However, the presence of structural defects and low charge separation limits its photocatalytic activity. Compared with mono substitution, dual substitution can be more effective in engineering the structural defects and improving the photocatalytic activity if foreign ions are suitably selected. In this work, we involve a dual-substitution approach to partially substitute Al3+ and/or Mg2+ for Ta5+ in BaTaO2N. By maintaining the maximum concentration of Al3+-Mg2+ dual substitution at 5%, the effect of the Al3+-Mg2+ cosubstituent ratio on the optoelectronic, surface, and photocatalytic properties of BaTaO2N is investigated. The Al3+-Mg2+ dual substitution leads to the shift of optical absorption edge toward shorter wavelengths, increasing the optical bandgap energy of BaTaO2N. This effect is more pronounced in the samples with a higher concentration of Mg2+ due to the replacement of N3− by a large number of O2− to compensate charge balance. The initial reaction rates for the evolution of O2 and H2 reveal the improvement in the photocatalytic activity of BaTaO2N due to the partial Al3+-Mg2+ dual substitution. Higher O2 evolution is observed in the samples with a higher concentration of Mg2+, while the H2 evolution rate significantly relies on the increased concentration of Al3+. According to the density functional theory (DFT) calculations, the effective masses of electrons become slightly lower than that of pristine BaTaO2N after partial Al3+-Mg2+ (co)substitution, while a contrary tendency is observed for the effective masses of holes. The calculated positions of the valence band maximum and conduction band minimum are aligned with respect to the normal hydrogen electrode (NHE), and partial Al3+-Mg2+ (co)substituted BaTaO2N photocatalysts can be promising candidates for visible-light-induced water splitting.
Fil: Hojamberdiev, Mirabbos. Technishe Universitat Berlin; Alemania
Fil: Vargas Balda, Ronald Eduardo. Universidad Nacional de San Martin. Instituto Tecnologico de Chascomus. - Consejo Nacional de Investigaciones Cientificas y Tecnicas. Centro Cientifico Tecnologico Conicet - la Plata. Instituto Tecnologico de Chascomus.; Argentina
Fil: Kadirova, Zukhra C.. National University of Uzbekistan; Uzbekistán
Fil: Teshima, Katsuya. Shinshu University; Japón
Fil: Lerch, Martin. Technishe Universitat Berlin; Alemania
description BaTaO2N is appraised to be one of the few promising 600 nm-class photocatalysts for solar water splitting. However, the presence of structural defects and low charge separation limits its photocatalytic activity. Compared with mono substitution, dual substitution can be more effective in engineering the structural defects and improving the photocatalytic activity if foreign ions are suitably selected. In this work, we involve a dual-substitution approach to partially substitute Al3+ and/or Mg2+ for Ta5+ in BaTaO2N. By maintaining the maximum concentration of Al3+-Mg2+ dual substitution at 5%, the effect of the Al3+-Mg2+ cosubstituent ratio on the optoelectronic, surface, and photocatalytic properties of BaTaO2N is investigated. The Al3+-Mg2+ dual substitution leads to the shift of optical absorption edge toward shorter wavelengths, increasing the optical bandgap energy of BaTaO2N. This effect is more pronounced in the samples with a higher concentration of Mg2+ due to the replacement of N3− by a large number of O2− to compensate charge balance. The initial reaction rates for the evolution of O2 and H2 reveal the improvement in the photocatalytic activity of BaTaO2N due to the partial Al3+-Mg2+ dual substitution. Higher O2 evolution is observed in the samples with a higher concentration of Mg2+, while the H2 evolution rate significantly relies on the increased concentration of Al3+. According to the density functional theory (DFT) calculations, the effective masses of electrons become slightly lower than that of pristine BaTaO2N after partial Al3+-Mg2+ (co)substitution, while a contrary tendency is observed for the effective masses of holes. The calculated positions of the valence band maximum and conduction band minimum are aligned with respect to the normal hydrogen electrode (NHE), and partial Al3+-Mg2+ (co)substituted BaTaO2N photocatalysts can be promising candidates for visible-light-induced water splitting.
publishDate 2022
dc.date.none.fl_str_mv 2022-08
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/11336/217443
Hojamberdiev, Mirabbos; Vargas Balda, Ronald Eduardo; Kadirova, Zukhra C.; Teshima, Katsuya; Lerch, Martin; Exploring the effect of partial B-site Al3+-Mg2+ dual substitution on optoelectronic, surface, and photocatalytic properties of BaTaO2N; Royal Society of Chemistry; Materials Advances; 3; 19; 8-2022; 7348-7359
2633-5409
CONICET Digital
CONICET
url http://hdl.handle.net/11336/217443
identifier_str_mv Hojamberdiev, Mirabbos; Vargas Balda, Ronald Eduardo; Kadirova, Zukhra C.; Teshima, Katsuya; Lerch, Martin; Exploring the effect of partial B-site Al3+-Mg2+ dual substitution on optoelectronic, surface, and photocatalytic properties of BaTaO2N; Royal Society of Chemistry; Materials Advances; 3; 19; 8-2022; 7348-7359
2633-5409
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://xlink.rsc.org/?DOI=D2MA00611A
info:eu-repo/semantics/altIdentifier/doi/10.1039/D2MA00611A
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Royal Society of Chemistry
publisher.none.fl_str_mv Royal Society of Chemistry
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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