Structure, electronic properties, morphology evolution, and photocatalytic activity in PbMoO4 and Pb12xCaxSrxMoO4 (x = 0.1, 0.2, 0.3, 0.4 and 0.5) solid solutions
Autor(a) principal: | |
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Data de Publicação: | 2020 |
Outros Autores: | , , , , , , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UFRN |
Texto Completo: | https://repositorio.ufrn.br/handle/123456789/42175 |
Resumo: | In this work PbMoO4 and Pb12xCaxSrxMoO4 (x = 0.1, 0.2, 0.3, 0.4 and 0.5) solid solutions have been successfully prepared, for the first time, by a simple co-precipitation method and the as-synthesized samples were subjected to a water-based reflux treatment. Structural characterization of these samples was performed using X-ray diffraction with Rietveld refinement analysis and Raman spectroscopy. Their optical properties were investigated by UV-Vis absorption spectroscopy and PL emissions, and the photocatalytic activity of the as-synthesized samples for the degradation process of Rhodamine B has been demonstrated. The surface structure and morphologies were characterized by field emission scanning electron microscopy. To complement and rationalize the experimental results, the geometry, electronic structures, and morphologies of as-synthesized samples were characterized by first-principles quantum-mechanical calculations at the density functional theory level. By using Wulff construction, based on the values of the surface energies for the (001), (100), (110), (111), (011) and (112) surfaces, a complete map of the available morphologies for PbMoO4 was obtained and a good agreement between the experimental and theoretical predicted morphologies was found. The structural and electronic changes induced by the substitution of Pb by Ca and Sr allow us to find a relationship among morphology, the electron-transfer process at the exposed surfaces, optical properties, and photocatalytic activity. We believe that our results offer new insights regarding the local coordination of superficial Pb/Ca/Sr and Mo cations (i.e., clusters) on each exposed surface of the corresponding morphology, which dictate the photocatalytic activities of the as-synthesized samples, a field that has so far remained unexplored. The present study, which combines multiple experimental methods and first-principles calculations, provides a deep understanding of the local structures, bonding, morphologies, band gaps, and electronic and optical properties, and opens the door to exploit the electrical, optical and photocatalytic activity of this very promising family of materials |
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Gomes, E. O.Gracia, LourdesSantiago, Anderson de Azevedo GomesTranquilin, Ricardo LuisMotta, Fabiana Villela daAmoresi, Rafael Aparecido CiolaSilva, Elson Longo daDelmonte, Maurício Roberto BomioAndres, Juan2021-10-05T14:43:13Z2021-10-05T14:43:13Z2020GOMES, E. O.; GRACIA, L.; SANTIAGO, A. A. G.; TRANQUILIN, R. L.; MOTTA, F. V.; AMORESI, R. A. C.; LONGO, E.; BOMIO, M. R. D.; ANDRES, J.. Structure, electronic properties, morphology evolution, and photocatalytic activity in PbMoO4 and Pb1−2xCaxSrxMoO4 (x = 0.1, 0.2, 0.3, 0.4 and 0.5) solid solutions. Physical Chemistry Chemical Physics, [S.L.], v. 22, n. 44, p. 25876-25891, 2020. Disponível em: https://pubs.rsc.org/en/content/articlelanding/2020/CP/D0CP04596A#!divAbstract. Acesso em: 22 abr. 2021. http://dx.doi.org/10.1039/d0cp04596a.1463-90841463-9076https://repositorio.ufrn.br/handle/123456789/4217510.1039/d0cp04596aRoyal Society of ChemistryAttribution 3.0 Brazilhttp://creativecommons.org/licenses/by/3.0/br/info:eu-repo/semantics/openAccessMorphology evolutionElectronic propertiesStructure, electronic properties, morphology evolution, and photocatalytic activity in PbMoO4 and Pb12xCaxSrxMoO4 (x = 0.1, 0.2, 0.3, 0.4 and 0.5) solid solutionsinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleIn this work PbMoO4 and Pb12xCaxSrxMoO4 (x = 0.1, 0.2, 0.3, 0.4 and 0.5) solid solutions have been successfully prepared, for the first time, by a simple co-precipitation method and the as-synthesized samples were subjected to a water-based reflux treatment. Structural characterization of these samples was performed using X-ray diffraction with Rietveld refinement analysis and Raman spectroscopy. Their optical properties were investigated by UV-Vis absorption spectroscopy and PL emissions, and the photocatalytic activity of the as-synthesized samples for the degradation process of Rhodamine B has been demonstrated. The surface structure and morphologies were characterized by field emission scanning electron microscopy. To complement and rationalize the experimental results, the geometry, electronic structures, and morphologies of as-synthesized samples were characterized by first-principles quantum-mechanical calculations at the density functional theory level. By using Wulff construction, based on the values of the surface energies for the (001), (100), (110), (111), (011) and (112) surfaces, a complete map of the available morphologies for PbMoO4 was obtained and a good agreement between the experimental and theoretical predicted morphologies was found. The structural and electronic changes induced by the substitution of Pb by Ca and Sr allow us to find a relationship among morphology, the electron-transfer process at the exposed surfaces, optical properties, and photocatalytic activity. We believe that our results offer new insights regarding the local coordination of superficial Pb/Ca/Sr and Mo cations (i.e., clusters) on each exposed surface of the corresponding morphology, which dictate the photocatalytic activities of the as-synthesized samples, a field that has so far remained unexplored. The present study, which combines multiple experimental methods and first-principles calculations, provides a deep understanding of the local structures, bonding, morphologies, band gaps, and electronic and optical properties, and opens the door to exploit the electrical, optical and photocatalytic activity of this very promising family of materialsengreponame:Repositório Institucional da UFRNinstname:Universidade Federal do Rio Grande do Norte (UFRN)instacron:UFRNORIGINALStructureElectronic_BOMIO_2020.pdfStructureElectronic_BOMIO_2020.pdfapplication/pdf7736132https://repositorio.ufrn.br/bitstream/123456789/42175/1/StructureElectronic_BOMIO_2020.pdfa76b50be2ee2f942566c0e941eb2b5eaMD51CC-LICENSElicense_rdflicense_rdfapplication/rdf+xml; charset=utf-8914https://repositorio.ufrn.br/bitstream/123456789/42175/2/license_rdf4d2950bda3d176f570a9f8b328dfbbefMD52LICENSElicense.txtlicense.txttext/plain; charset=utf-81484https://repositorio.ufrn.br/bitstream/123456789/42175/3/license.txte9597aa2854d128fd968be5edc8a28d9MD53123456789/421752021-10-07 10:33:34.91oai:https://repositorio.ufrn.br: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Repositório de PublicaçõesPUBhttp://repositorio.ufrn.br/oai/opendoar:2021-10-07T13:33:34Repositório Institucional da UFRN - Universidade Federal do Rio Grande do Norte (UFRN)false |
dc.title.pt_BR.fl_str_mv |
Structure, electronic properties, morphology evolution, and photocatalytic activity in PbMoO4 and Pb12xCaxSrxMoO4 (x = 0.1, 0.2, 0.3, 0.4 and 0.5) solid solutions |
title |
Structure, electronic properties, morphology evolution, and photocatalytic activity in PbMoO4 and Pb12xCaxSrxMoO4 (x = 0.1, 0.2, 0.3, 0.4 and 0.5) solid solutions |
spellingShingle |
Structure, electronic properties, morphology evolution, and photocatalytic activity in PbMoO4 and Pb12xCaxSrxMoO4 (x = 0.1, 0.2, 0.3, 0.4 and 0.5) solid solutions Gomes, E. O. Morphology evolution Electronic properties |
title_short |
Structure, electronic properties, morphology evolution, and photocatalytic activity in PbMoO4 and Pb12xCaxSrxMoO4 (x = 0.1, 0.2, 0.3, 0.4 and 0.5) solid solutions |
title_full |
Structure, electronic properties, morphology evolution, and photocatalytic activity in PbMoO4 and Pb12xCaxSrxMoO4 (x = 0.1, 0.2, 0.3, 0.4 and 0.5) solid solutions |
title_fullStr |
Structure, electronic properties, morphology evolution, and photocatalytic activity in PbMoO4 and Pb12xCaxSrxMoO4 (x = 0.1, 0.2, 0.3, 0.4 and 0.5) solid solutions |
title_full_unstemmed |
Structure, electronic properties, morphology evolution, and photocatalytic activity in PbMoO4 and Pb12xCaxSrxMoO4 (x = 0.1, 0.2, 0.3, 0.4 and 0.5) solid solutions |
title_sort |
Structure, electronic properties, morphology evolution, and photocatalytic activity in PbMoO4 and Pb12xCaxSrxMoO4 (x = 0.1, 0.2, 0.3, 0.4 and 0.5) solid solutions |
author |
Gomes, E. O. |
author_facet |
Gomes, E. O. Gracia, Lourdes Santiago, Anderson de Azevedo Gomes Tranquilin, Ricardo Luis Motta, Fabiana Villela da Amoresi, Rafael Aparecido Ciola Silva, Elson Longo da Delmonte, Maurício Roberto Bomio Andres, Juan |
author_role |
author |
author2 |
Gracia, Lourdes Santiago, Anderson de Azevedo Gomes Tranquilin, Ricardo Luis Motta, Fabiana Villela da Amoresi, Rafael Aparecido Ciola Silva, Elson Longo da Delmonte, Maurício Roberto Bomio Andres, Juan |
author2_role |
author author author author author author author author |
dc.contributor.author.fl_str_mv |
Gomes, E. O. Gracia, Lourdes Santiago, Anderson de Azevedo Gomes Tranquilin, Ricardo Luis Motta, Fabiana Villela da Amoresi, Rafael Aparecido Ciola Silva, Elson Longo da Delmonte, Maurício Roberto Bomio Andres, Juan |
dc.subject.por.fl_str_mv |
Morphology evolution Electronic properties |
topic |
Morphology evolution Electronic properties |
description |
In this work PbMoO4 and Pb12xCaxSrxMoO4 (x = 0.1, 0.2, 0.3, 0.4 and 0.5) solid solutions have been successfully prepared, for the first time, by a simple co-precipitation method and the as-synthesized samples were subjected to a water-based reflux treatment. Structural characterization of these samples was performed using X-ray diffraction with Rietveld refinement analysis and Raman spectroscopy. Their optical properties were investigated by UV-Vis absorption spectroscopy and PL emissions, and the photocatalytic activity of the as-synthesized samples for the degradation process of Rhodamine B has been demonstrated. The surface structure and morphologies were characterized by field emission scanning electron microscopy. To complement and rationalize the experimental results, the geometry, electronic structures, and morphologies of as-synthesized samples were characterized by first-principles quantum-mechanical calculations at the density functional theory level. By using Wulff construction, based on the values of the surface energies for the (001), (100), (110), (111), (011) and (112) surfaces, a complete map of the available morphologies for PbMoO4 was obtained and a good agreement between the experimental and theoretical predicted morphologies was found. The structural and electronic changes induced by the substitution of Pb by Ca and Sr allow us to find a relationship among morphology, the electron-transfer process at the exposed surfaces, optical properties, and photocatalytic activity. We believe that our results offer new insights regarding the local coordination of superficial Pb/Ca/Sr and Mo cations (i.e., clusters) on each exposed surface of the corresponding morphology, which dictate the photocatalytic activities of the as-synthesized samples, a field that has so far remained unexplored. The present study, which combines multiple experimental methods and first-principles calculations, provides a deep understanding of the local structures, bonding, morphologies, band gaps, and electronic and optical properties, and opens the door to exploit the electrical, optical and photocatalytic activity of this very promising family of materials |
publishDate |
2020 |
dc.date.issued.fl_str_mv |
2020 |
dc.date.accessioned.fl_str_mv |
2021-10-05T14:43:13Z |
dc.date.available.fl_str_mv |
2021-10-05T14:43:13Z |
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.citation.fl_str_mv |
GOMES, E. O.; GRACIA, L.; SANTIAGO, A. A. G.; TRANQUILIN, R. L.; MOTTA, F. V.; AMORESI, R. A. C.; LONGO, E.; BOMIO, M. R. D.; ANDRES, J.. Structure, electronic properties, morphology evolution, and photocatalytic activity in PbMoO4 and Pb1−2xCaxSrxMoO4 (x = 0.1, 0.2, 0.3, 0.4 and 0.5) solid solutions. Physical Chemistry Chemical Physics, [S.L.], v. 22, n. 44, p. 25876-25891, 2020. Disponível em: https://pubs.rsc.org/en/content/articlelanding/2020/CP/D0CP04596A#!divAbstract. Acesso em: 22 abr. 2021. http://dx.doi.org/10.1039/d0cp04596a. |
dc.identifier.uri.fl_str_mv |
https://repositorio.ufrn.br/handle/123456789/42175 |
dc.identifier.issn.none.fl_str_mv |
1463-9084 1463-9076 |
dc.identifier.doi.none.fl_str_mv |
10.1039/d0cp04596a |
identifier_str_mv |
GOMES, E. O.; GRACIA, L.; SANTIAGO, A. A. G.; TRANQUILIN, R. L.; MOTTA, F. V.; AMORESI, R. A. C.; LONGO, E.; BOMIO, M. R. D.; ANDRES, J.. Structure, electronic properties, morphology evolution, and photocatalytic activity in PbMoO4 and Pb1−2xCaxSrxMoO4 (x = 0.1, 0.2, 0.3, 0.4 and 0.5) solid solutions. Physical Chemistry Chemical Physics, [S.L.], v. 22, n. 44, p. 25876-25891, 2020. Disponível em: https://pubs.rsc.org/en/content/articlelanding/2020/CP/D0CP04596A#!divAbstract. Acesso em: 22 abr. 2021. http://dx.doi.org/10.1039/d0cp04596a. 1463-9084 1463-9076 10.1039/d0cp04596a |
url |
https://repositorio.ufrn.br/handle/123456789/42175 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.rights.driver.fl_str_mv |
Attribution 3.0 Brazil http://creativecommons.org/licenses/by/3.0/br/ info:eu-repo/semantics/openAccess |
rights_invalid_str_mv |
Attribution 3.0 Brazil http://creativecommons.org/licenses/by/3.0/br/ |
eu_rights_str_mv |
openAccess |
dc.publisher.none.fl_str_mv |
Royal Society of Chemistry |
publisher.none.fl_str_mv |
Royal Society of Chemistry |
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