Structure, electronic properties, morphology evolution, and photocatalytic activity in PbMoO4and Pb1-2: X Cax Srx MoO4(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 UNESP |
Texto Completo: | http://dx.doi.org/10.1039/d0cp04596a http://hdl.handle.net/11449/205490 |
Resumo: | In this work PbMoO4 and Pb1-2xCaxSrxMoO4 (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. This journal is |
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Structure, electronic properties, morphology evolution, and photocatalytic activity in PbMoO4and Pb1-2: X Cax Srx MoO4(x = 0.1, 0.2, 0.3, 0.4 and 0.5) solid solutionsIn this work PbMoO4 and Pb1-2xCaxSrxMoO4 (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. This journal isDepartment of Analytical and Physical Chemistry Universitat Jaume iLSQM-Laboratory of Chemical Synthesis of Materials-Department of Materials Engineering Federal University of Rio Grande Do Norte-UFRN, P.O. Box 1524CDMF-LIEC UFSCar, P.O. Box 676School of Engineering Sao Paulo State University (UNESP) GuaratinguetáSchool of Engineering Sao Paulo State University (UNESP) GuaratinguetáUniversitat Jaume iFederal University of Rio Grande Do Norte-UFRNUniversidade Federal de São Carlos (UFSCar)Universidade Estadual Paulista (Unesp)Gomes, E. O.Gracia, L.Santiago, A. A.G.Tranquilin, R. L.Motta, F. V.Amoresi, R. A.C. [UNESP]Longo, E.Bomio, M. R.D.Andres, J.2021-06-25T10:16:13Z2021-06-25T10:16:13Z2020-11-28info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article25876-25891http://dx.doi.org/10.1039/d0cp04596aPhysical Chemistry Chemical Physics, v. 22, n. 44, p. 25876-25891, 2020.1463-9076http://hdl.handle.net/11449/20549010.1039/d0cp04596a2-s2.0-85096364669Scopusreponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengPhysical Chemistry Chemical Physicsinfo:eu-repo/semantics/openAccess2021-10-23T14:40:29Zoai:repositorio.unesp.br:11449/205490Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462021-10-23T14:40:29Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false |
dc.title.none.fl_str_mv |
Structure, electronic properties, morphology evolution, and photocatalytic activity in PbMoO4and Pb1-2: X Cax Srx MoO4(x = 0.1, 0.2, 0.3, 0.4 and 0.5) solid solutions |
title |
Structure, electronic properties, morphology evolution, and photocatalytic activity in PbMoO4and Pb1-2: X Cax Srx MoO4(x = 0.1, 0.2, 0.3, 0.4 and 0.5) solid solutions |
spellingShingle |
Structure, electronic properties, morphology evolution, and photocatalytic activity in PbMoO4and Pb1-2: X Cax Srx MoO4(x = 0.1, 0.2, 0.3, 0.4 and 0.5) solid solutions Gomes, E. O. |
title_short |
Structure, electronic properties, morphology evolution, and photocatalytic activity in PbMoO4and Pb1-2: X Cax Srx MoO4(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 PbMoO4and Pb1-2: X Cax Srx MoO4(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 PbMoO4and Pb1-2: X Cax Srx MoO4(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 PbMoO4and Pb1-2: X Cax Srx MoO4(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 PbMoO4and Pb1-2: X Cax Srx MoO4(x = 0.1, 0.2, 0.3, 0.4 and 0.5) solid solutions |
author |
Gomes, E. O. |
author_facet |
Gomes, E. O. Gracia, L. Santiago, A. A.G. Tranquilin, R. L. Motta, F. V. Amoresi, R. A.C. [UNESP] Longo, E. Bomio, M. R.D. Andres, J. |
author_role |
author |
author2 |
Gracia, L. Santiago, A. A.G. Tranquilin, R. L. Motta, F. V. Amoresi, R. A.C. [UNESP] Longo, E. Bomio, M. R.D. Andres, J. |
author2_role |
author author author author author author author author |
dc.contributor.none.fl_str_mv |
Universitat Jaume i Federal University of Rio Grande Do Norte-UFRN Universidade Federal de São Carlos (UFSCar) Universidade Estadual Paulista (Unesp) |
dc.contributor.author.fl_str_mv |
Gomes, E. O. Gracia, L. Santiago, A. A.G. Tranquilin, R. L. Motta, F. V. Amoresi, R. A.C. [UNESP] Longo, E. Bomio, M. R.D. Andres, J. |
description |
In this work PbMoO4 and Pb1-2xCaxSrxMoO4 (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. This journal is |
publishDate |
2020 |
dc.date.none.fl_str_mv |
2020-11-28 2021-06-25T10:16:13Z 2021-06-25T10:16:13Z |
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.uri.fl_str_mv |
http://dx.doi.org/10.1039/d0cp04596a Physical Chemistry Chemical Physics, v. 22, n. 44, p. 25876-25891, 2020. 1463-9076 http://hdl.handle.net/11449/205490 10.1039/d0cp04596a 2-s2.0-85096364669 |
url |
http://dx.doi.org/10.1039/d0cp04596a http://hdl.handle.net/11449/205490 |
identifier_str_mv |
Physical Chemistry Chemical Physics, v. 22, n. 44, p. 25876-25891, 2020. 1463-9076 10.1039/d0cp04596a 2-s2.0-85096364669 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
Physical Chemistry Chemical Physics |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
25876-25891 |
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 |
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1799965526223486976 |