Theoretical-experimental evaluation of the photocatalytic activity of KCa2Ta3−xNbxO10

Detalhes bibliográficos
Autor(a) principal: Brito, Arnayra S.
Data de Publicação: 2019
Outros Autores: Bouquet, Valerie, Demange, Valerie, Cheviré, François, Guilloux-Viry, Maryline, Marinho, Thiago D., Souza, Juliana K.D., Lima, Lais C., Pinheiro, Nayara A., Santos, Ieda M.G., Sambrano, Julio R. [UNESP], Albuquerque, Anderson R., Maia, A. S.
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UNESP
Texto Completo: http://dx.doi.org/10.1016/j.matlet.2019.07.006
http://hdl.handle.net/11449/187831
Resumo: KCa2Ta3−xNbxO10 samples were synthesized by solid-state reaction and evaluated on the hydroxylation of terephthalic acid under UVC irradiation. Computational simulations via DFT were carried out in order to study their structural and electronic properties. Theoretical results show good agreement with experimental data, regarding lattice parameters and band-gap energy values and indicated that the photocatalytic performance for hydroxyl radicals production is directly related to the degree of octahedral distortions in these materials.
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spelling Theoretical-experimental evaluation of the photocatalytic activity of KCa2Ta3−xNbxO10DFTDion-Jacobson perovskiteOctahedra distortionTantaloniobatesKCa2Ta3−xNbxO10 samples were synthesized by solid-state reaction and evaluated on the hydroxylation of terephthalic acid under UVC irradiation. Computational simulations via DFT were carried out in order to study their structural and electronic properties. Theoretical results show good agreement with experimental data, regarding lattice parameters and band-gap energy values and indicated that the photocatalytic performance for hydroxyl radicals production is directly related to the degree of octahedral distortions in these materials.Université de Rennes 1NPE-LACOM – Federal University of ParaíbaUniv. Rennes CNRS ISCR – UMR 6226, ScanMat – UMS 2001Modeling and Molecular Simulation Group INCTMN-UNESP São Paulo State UniversityChemistry Institute Federal University of Rio Grande do NorteModeling and Molecular Simulation Group INCTMN-UNESP São Paulo State UniversityUniversité de Rennes 1: BEX 88881.132329/2016-01NPE-LACOM – Federal University of ParaíbaISCR – UMR 6226Universidade Estadual Paulista (Unesp)Federal University of Rio Grande do NorteBrito, Arnayra S.Bouquet, ValerieDemange, ValerieCheviré, FrançoisGuilloux-Viry, MarylineMarinho, Thiago D.Souza, Juliana K.D.Lima, Lais C.Pinheiro, Nayara A.Santos, Ieda M.G.Sambrano, Julio R. [UNESP]Albuquerque, Anderson R.Maia, A. S.2019-10-06T15:48:35Z2019-10-06T15:48:35Z2019-10-15info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article392-395http://dx.doi.org/10.1016/j.matlet.2019.07.006Materials Letters, v. 253, p. 392-395.1873-49790167-577Xhttp://hdl.handle.net/11449/18783110.1016/j.matlet.2019.07.0062-s2.0-85068437230Scopusreponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengMaterials Lettersinfo:eu-repo/semantics/openAccess2021-10-23T12:39:45Zoai:repositorio.unesp.br:11449/187831Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462024-08-05T21:35:57.868238Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false
dc.title.none.fl_str_mv Theoretical-experimental evaluation of the photocatalytic activity of KCa2Ta3−xNbxO10
title Theoretical-experimental evaluation of the photocatalytic activity of KCa2Ta3−xNbxO10
spellingShingle Theoretical-experimental evaluation of the photocatalytic activity of KCa2Ta3−xNbxO10
Brito, Arnayra S.
DFT
Dion-Jacobson perovskite
Octahedra distortion
Tantaloniobates
title_short Theoretical-experimental evaluation of the photocatalytic activity of KCa2Ta3−xNbxO10
title_full Theoretical-experimental evaluation of the photocatalytic activity of KCa2Ta3−xNbxO10
title_fullStr Theoretical-experimental evaluation of the photocatalytic activity of KCa2Ta3−xNbxO10
title_full_unstemmed Theoretical-experimental evaluation of the photocatalytic activity of KCa2Ta3−xNbxO10
title_sort Theoretical-experimental evaluation of the photocatalytic activity of KCa2Ta3−xNbxO10
author Brito, Arnayra S.
author_facet Brito, Arnayra S.
Bouquet, Valerie
Demange, Valerie
Cheviré, François
Guilloux-Viry, Maryline
Marinho, Thiago D.
Souza, Juliana K.D.
Lima, Lais C.
Pinheiro, Nayara A.
Santos, Ieda M.G.
Sambrano, Julio R. [UNESP]
Albuquerque, Anderson R.
Maia, A. S.
author_role author
author2 Bouquet, Valerie
Demange, Valerie
Cheviré, François
Guilloux-Viry, Maryline
Marinho, Thiago D.
Souza, Juliana K.D.
Lima, Lais C.
Pinheiro, Nayara A.
Santos, Ieda M.G.
Sambrano, Julio R. [UNESP]
Albuquerque, Anderson R.
Maia, A. S.
author2_role author
author
author
author
author
author
author
author
author
author
author
author
dc.contributor.none.fl_str_mv NPE-LACOM – Federal University of Paraíba
ISCR – UMR 6226
Universidade Estadual Paulista (Unesp)
Federal University of Rio Grande do Norte
dc.contributor.author.fl_str_mv Brito, Arnayra S.
Bouquet, Valerie
Demange, Valerie
Cheviré, François
Guilloux-Viry, Maryline
Marinho, Thiago D.
Souza, Juliana K.D.
Lima, Lais C.
Pinheiro, Nayara A.
Santos, Ieda M.G.
Sambrano, Julio R. [UNESP]
Albuquerque, Anderson R.
Maia, A. S.
dc.subject.por.fl_str_mv DFT
Dion-Jacobson perovskite
Octahedra distortion
Tantaloniobates
topic DFT
Dion-Jacobson perovskite
Octahedra distortion
Tantaloniobates
description KCa2Ta3−xNbxO10 samples were synthesized by solid-state reaction and evaluated on the hydroxylation of terephthalic acid under UVC irradiation. Computational simulations via DFT were carried out in order to study their structural and electronic properties. Theoretical results show good agreement with experimental data, regarding lattice parameters and band-gap energy values and indicated that the photocatalytic performance for hydroxyl radicals production is directly related to the degree of octahedral distortions in these materials.
publishDate 2019
dc.date.none.fl_str_mv 2019-10-06T15:48:35Z
2019-10-06T15:48:35Z
2019-10-15
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://dx.doi.org/10.1016/j.matlet.2019.07.006
Materials Letters, v. 253, p. 392-395.
1873-4979
0167-577X
http://hdl.handle.net/11449/187831
10.1016/j.matlet.2019.07.006
2-s2.0-85068437230
url http://dx.doi.org/10.1016/j.matlet.2019.07.006
http://hdl.handle.net/11449/187831
identifier_str_mv Materials Letters, v. 253, p. 392-395.
1873-4979
0167-577X
10.1016/j.matlet.2019.07.006
2-s2.0-85068437230
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv Materials Letters
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 392-395
dc.source.none.fl_str_mv Scopus
reponame:Repositório Institucional da UNESP
instname:Universidade Estadual Paulista (UNESP)
instacron:UNESP
instname_str Universidade Estadual Paulista (UNESP)
instacron_str UNESP
institution UNESP
reponame_str Repositório Institucional da UNESP
collection Repositório Institucional da UNESP
repository.name.fl_str_mv Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)
repository.mail.fl_str_mv
_version_ 1808128235714641920

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