Influence of structural disorder on the photocatalytic properties of ZnS nanocrystals prepared by the one-pot solvothermal approach
Autor(a) principal: | |
---|---|
Data de Publicação: | 2022 |
Outros Autores: | , , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UNESP |
Texto Completo: | http://dx.doi.org/10.26850/1678-4618eqj.v47.3.2022.p17-31 http://hdl.handle.net/11449/242094 |
Resumo: | This study focuses on the impact of the sulfur vacancies on the photocatalytic response of the ZnS nanocrystals synthesized by solvothermal method varying the concentration of zinc acetate/thiourea precursors. XRD patterns show that these samples have a hexagonal structure with different degrees of crystallinity, varying the crystallite size from 2.48 to 2.85 nm. The UV-Vis data reveals an absorption peak (at about 320 nm) characteristic of ZnS nanocrystals. As a result, a decrease in the bandgap value of these materials was observed from 3.78 to 3.62 eV. In principle, a comparison of these results and theoretical calculations reveals the formation of intermediate levels inside the bandgap due to structural polarization. These findings also corroborate the zeta potential measured for these samples, evidenced by an increase of positive charge of ZnS surfaces. Also, the low Miller-index surfaces, such as (101-0), (112-0) and (0001), were investigated by periodic density functional theory calculations, in nice agreement with the experimental data. A photocatalysis mechanism was investigated and confirmed the formation of reactive oxygen species. |
id |
UNSP_eb3d743e3173039110947947ac0864eb |
---|---|
oai_identifier_str |
oai:repositorio.unesp.br:11449/242094 |
network_acronym_str |
UNSP |
network_name_str |
Repositório Institucional da UNESP |
repository_id_str |
2946 |
spelling |
Influence of structural disorder on the photocatalytic properties of ZnS nanocrystals prepared by the one-pot solvothermal approachdensity functional theoryelectronic structurephotocatalysis propertiessolvothermal processingZnSThis study focuses on the impact of the sulfur vacancies on the photocatalytic response of the ZnS nanocrystals synthesized by solvothermal method varying the concentration of zinc acetate/thiourea precursors. XRD patterns show that these samples have a hexagonal structure with different degrees of crystallinity, varying the crystallite size from 2.48 to 2.85 nm. The UV-Vis data reveals an absorption peak (at about 320 nm) characteristic of ZnS nanocrystals. As a result, a decrease in the bandgap value of these materials was observed from 3.78 to 3.62 eV. In principle, a comparison of these results and theoretical calculations reveals the formation of intermediate levels inside the bandgap due to structural polarization. These findings also corroborate the zeta potential measured for these samples, evidenced by an increase of positive charge of ZnS surfaces. Also, the low Miller-index surfaces, such as (101-0), (112-0) and (0001), were investigated by periodic density functional theory calculations, in nice agreement with the experimental data. A photocatalysis mechanism was investigated and confirmed the formation of reactive oxygen species.Federal University of Technology of Parana Laboratory of Nanotechnology and Computational ChemistryFederal University of Rio Grande do Norte Department of Materials EngineeringSao Paulo State University Modeling and Molecular Simulation GroupBrazilian Center of Physical ResearchState University of Londrina Post-Graduation Program in ChemistrySao Paulo State University Modeling and Molecular Simulation GroupLaboratory of Nanotechnology and Computational ChemistryFederal University of Rio Grande do NorteUniversidade Estadual Paulista (UNESP)Brazilian Center of Physical ResearchUniversidade Estadual de Londrina (UEL)Benatto, Victoria GabrielaDa Silva Lopes Fabris, Guilherme [UNESP]Sambrano, Julio Ricardo [UNESP]Taft, Carlton AnthonyDe Almeida La Porta, Felipe2023-03-02T08:38:11Z2023-03-02T08:38:11Z2022-01-01info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article17-31http://dx.doi.org/10.26850/1678-4618eqj.v47.3.2022.p17-31Ecletica Quimica, v. 47, n. 3, p. 17-31, 2022.1678-46180100-4670http://hdl.handle.net/11449/24209410.26850/1678-4618eqj.v47.3.2022.p17-312-s2.0-85135140199Scopusreponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengEcletica Quimicainfo:eu-repo/semantics/openAccess2024-04-29T14:59:54Zoai:repositorio.unesp.br:11449/242094Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462024-04-29T14:59:54Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false |
dc.title.none.fl_str_mv |
Influence of structural disorder on the photocatalytic properties of ZnS nanocrystals prepared by the one-pot solvothermal approach |
title |
Influence of structural disorder on the photocatalytic properties of ZnS nanocrystals prepared by the one-pot solvothermal approach |
spellingShingle |
Influence of structural disorder on the photocatalytic properties of ZnS nanocrystals prepared by the one-pot solvothermal approach Benatto, Victoria Gabriela density functional theory electronic structure photocatalysis properties solvothermal processing ZnS |
title_short |
Influence of structural disorder on the photocatalytic properties of ZnS nanocrystals prepared by the one-pot solvothermal approach |
title_full |
Influence of structural disorder on the photocatalytic properties of ZnS nanocrystals prepared by the one-pot solvothermal approach |
title_fullStr |
Influence of structural disorder on the photocatalytic properties of ZnS nanocrystals prepared by the one-pot solvothermal approach |
title_full_unstemmed |
Influence of structural disorder on the photocatalytic properties of ZnS nanocrystals prepared by the one-pot solvothermal approach |
title_sort |
Influence of structural disorder on the photocatalytic properties of ZnS nanocrystals prepared by the one-pot solvothermal approach |
author |
Benatto, Victoria Gabriela |
author_facet |
Benatto, Victoria Gabriela Da Silva Lopes Fabris, Guilherme [UNESP] Sambrano, Julio Ricardo [UNESP] Taft, Carlton Anthony De Almeida La Porta, Felipe |
author_role |
author |
author2 |
Da Silva Lopes Fabris, Guilherme [UNESP] Sambrano, Julio Ricardo [UNESP] Taft, Carlton Anthony De Almeida La Porta, Felipe |
author2_role |
author author author author |
dc.contributor.none.fl_str_mv |
Laboratory of Nanotechnology and Computational Chemistry Federal University of Rio Grande do Norte Universidade Estadual Paulista (UNESP) Brazilian Center of Physical Research Universidade Estadual de Londrina (UEL) |
dc.contributor.author.fl_str_mv |
Benatto, Victoria Gabriela Da Silva Lopes Fabris, Guilherme [UNESP] Sambrano, Julio Ricardo [UNESP] Taft, Carlton Anthony De Almeida La Porta, Felipe |
dc.subject.por.fl_str_mv |
density functional theory electronic structure photocatalysis properties solvothermal processing ZnS |
topic |
density functional theory electronic structure photocatalysis properties solvothermal processing ZnS |
description |
This study focuses on the impact of the sulfur vacancies on the photocatalytic response of the ZnS nanocrystals synthesized by solvothermal method varying the concentration of zinc acetate/thiourea precursors. XRD patterns show that these samples have a hexagonal structure with different degrees of crystallinity, varying the crystallite size from 2.48 to 2.85 nm. The UV-Vis data reveals an absorption peak (at about 320 nm) characteristic of ZnS nanocrystals. As a result, a decrease in the bandgap value of these materials was observed from 3.78 to 3.62 eV. In principle, a comparison of these results and theoretical calculations reveals the formation of intermediate levels inside the bandgap due to structural polarization. These findings also corroborate the zeta potential measured for these samples, evidenced by an increase of positive charge of ZnS surfaces. Also, the low Miller-index surfaces, such as (101-0), (112-0) and (0001), were investigated by periodic density functional theory calculations, in nice agreement with the experimental data. A photocatalysis mechanism was investigated and confirmed the formation of reactive oxygen species. |
publishDate |
2022 |
dc.date.none.fl_str_mv |
2022-01-01 2023-03-02T08:38:11Z 2023-03-02T08:38:11Z |
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/10.26850/1678-4618eqj.v47.3.2022.p17-31 Ecletica Quimica, v. 47, n. 3, p. 17-31, 2022. 1678-4618 0100-4670 http://hdl.handle.net/11449/242094 10.26850/1678-4618eqj.v47.3.2022.p17-31 2-s2.0-85135140199 |
url |
http://dx.doi.org/10.26850/1678-4618eqj.v47.3.2022.p17-31 http://hdl.handle.net/11449/242094 |
identifier_str_mv |
Ecletica Quimica, v. 47, n. 3, p. 17-31, 2022. 1678-4618 0100-4670 10.26850/1678-4618eqj.v47.3.2022.p17-31 2-s2.0-85135140199 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
Ecletica Quimica |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
17-31 |
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_ |
1799965682783223808 |