Theoretical-experimental evaluation of the photocatalytic activity of KCa2Ta3−xNbxO10
| Autor(a) principal: | |
|---|---|
| Data de Publicação: | 2019 |
| Outros Autores: | , , , , , , , , , , , |
| 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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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:29462021-10-23T12:39:45Repositório 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 |
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Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP) |
| repository.mail.fl_str_mv |
|
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1803047171247833088 |