The van der Waals CdO/PtS2heterostructures for photocatalytic water splitting with excellent carrier separation and light absorption
Autor(a) principal: | |
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Data de Publicação: | 2021 |
Outros Autores: | , , , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UNESP |
Texto Completo: | http://dx.doi.org/10.1039/d1nj03232a http://hdl.handle.net/11449/229646 |
Resumo: | The creation of hydrogen by photocatalytic water splitting is a core research area in the worldwide attempts to discover a valid substitute for fossil fuels. Here, van der Waals CdO/PtS2 heterostructures for photocatalytic water splitting with excellent carrier separation and light absorption are reported based on first-principles calculations. Heterostructures with different stacking arrangements, CdO/PtS2-A and CdO/PtS2-B, possess suitable band edges for photocatalytic water splitting. The type-II band alignment with an intrinsic electric field produces efficient resistance to photo-induced charge carrier recombination. The charge carriers are more highly competent to reach the surface and participate in the reaction, which subsequently improves the photocatalytic performance due to a much smaller effective mass of electrons and holes. Moreover, the heterostructures exhibit enhanced optical absorption with an enormous absorption coefficient (105 cm-1) for absorption over a wide range of the visible spectrum compared to monolayers, which represents an efficient boost in photocatalytic activity. Our results demonstrate that CdO/PtS2 is an auspicious and exceptional photocatalyst for solar water splitting. This journal is |
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The van der Waals CdO/PtS2heterostructures for photocatalytic water splitting with excellent carrier separation and light absorptionThe creation of hydrogen by photocatalytic water splitting is a core research area in the worldwide attempts to discover a valid substitute for fossil fuels. Here, van der Waals CdO/PtS2 heterostructures for photocatalytic water splitting with excellent carrier separation and light absorption are reported based on first-principles calculations. Heterostructures with different stacking arrangements, CdO/PtS2-A and CdO/PtS2-B, possess suitable band edges for photocatalytic water splitting. The type-II band alignment with an intrinsic electric field produces efficient resistance to photo-induced charge carrier recombination. The charge carriers are more highly competent to reach the surface and participate in the reaction, which subsequently improves the photocatalytic performance due to a much smaller effective mass of electrons and holes. Moreover, the heterostructures exhibit enhanced optical absorption with an enormous absorption coefficient (105 cm-1) for absorption over a wide range of the visible spectrum compared to monolayers, which represents an efficient boost in photocatalytic activity. Our results demonstrate that CdO/PtS2 is an auspicious and exceptional photocatalyst for solar water splitting. This journal isSchool of Material Science and Engineering Kunming University of Science and Technology, YunnanSchool of Materials Science and Engineering Computational Centre for Molecular Science Institute of New Energy Material Chemistry Nankai UniversityCollege of Physics and Information Technology Shaanxi Normal University, ShaanxiDepartment of Analytical Chemistry Institute of Chemistry State University of São Paulo (UNESP), SPFaculty of Science Kunming University of Science and Technology, YunnanDepartment of Analytical Chemistry Institute of Chemistry State University of São Paulo (UNESP), SPKunming University of Science and TechnologyNankai UniversityShaanxi Normal UniversityUniversidade Estadual Paulista (UNESP)Ahmad, IqtidarShahid, IsmailAli, AnwarZeb, Shakeel [UNESP]Gao, LeiCai, Jinming2022-04-29T08:34:57Z2022-04-29T08:34:57Z2021-10-07info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article17699-17708http://dx.doi.org/10.1039/d1nj03232aNew Journal of Chemistry, v. 45, n. 37, p. 17699-17708, 2021.1369-92611144-0546http://hdl.handle.net/11449/22964610.1039/d1nj03232a2-s2.0-85116452154Scopusreponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengNew Journal of Chemistryinfo:eu-repo/semantics/openAccess2022-04-29T08:34:57Zoai:repositorio.unesp.br:11449/229646Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462024-08-05T19:12:25.575849Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false |
dc.title.none.fl_str_mv |
The van der Waals CdO/PtS2heterostructures for photocatalytic water splitting with excellent carrier separation and light absorption |
title |
The van der Waals CdO/PtS2heterostructures for photocatalytic water splitting with excellent carrier separation and light absorption |
spellingShingle |
The van der Waals CdO/PtS2heterostructures for photocatalytic water splitting with excellent carrier separation and light absorption Ahmad, Iqtidar |
title_short |
The van der Waals CdO/PtS2heterostructures for photocatalytic water splitting with excellent carrier separation and light absorption |
title_full |
The van der Waals CdO/PtS2heterostructures for photocatalytic water splitting with excellent carrier separation and light absorption |
title_fullStr |
The van der Waals CdO/PtS2heterostructures for photocatalytic water splitting with excellent carrier separation and light absorption |
title_full_unstemmed |
The van der Waals CdO/PtS2heterostructures for photocatalytic water splitting with excellent carrier separation and light absorption |
title_sort |
The van der Waals CdO/PtS2heterostructures for photocatalytic water splitting with excellent carrier separation and light absorption |
author |
Ahmad, Iqtidar |
author_facet |
Ahmad, Iqtidar Shahid, Ismail Ali, Anwar Zeb, Shakeel [UNESP] Gao, Lei Cai, Jinming |
author_role |
author |
author2 |
Shahid, Ismail Ali, Anwar Zeb, Shakeel [UNESP] Gao, Lei Cai, Jinming |
author2_role |
author author author author author |
dc.contributor.none.fl_str_mv |
Kunming University of Science and Technology Nankai University Shaanxi Normal University Universidade Estadual Paulista (UNESP) |
dc.contributor.author.fl_str_mv |
Ahmad, Iqtidar Shahid, Ismail Ali, Anwar Zeb, Shakeel [UNESP] Gao, Lei Cai, Jinming |
description |
The creation of hydrogen by photocatalytic water splitting is a core research area in the worldwide attempts to discover a valid substitute for fossil fuels. Here, van der Waals CdO/PtS2 heterostructures for photocatalytic water splitting with excellent carrier separation and light absorption are reported based on first-principles calculations. Heterostructures with different stacking arrangements, CdO/PtS2-A and CdO/PtS2-B, possess suitable band edges for photocatalytic water splitting. The type-II band alignment with an intrinsic electric field produces efficient resistance to photo-induced charge carrier recombination. The charge carriers are more highly competent to reach the surface and participate in the reaction, which subsequently improves the photocatalytic performance due to a much smaller effective mass of electrons and holes. Moreover, the heterostructures exhibit enhanced optical absorption with an enormous absorption coefficient (105 cm-1) for absorption over a wide range of the visible spectrum compared to monolayers, which represents an efficient boost in photocatalytic activity. Our results demonstrate that CdO/PtS2 is an auspicious and exceptional photocatalyst for solar water splitting. This journal is |
publishDate |
2021 |
dc.date.none.fl_str_mv |
2021-10-07 2022-04-29T08:34:57Z 2022-04-29T08:34:57Z |
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/d1nj03232a New Journal of Chemistry, v. 45, n. 37, p. 17699-17708, 2021. 1369-9261 1144-0546 http://hdl.handle.net/11449/229646 10.1039/d1nj03232a 2-s2.0-85116452154 |
url |
http://dx.doi.org/10.1039/d1nj03232a http://hdl.handle.net/11449/229646 |
identifier_str_mv |
New Journal of Chemistry, v. 45, n. 37, p. 17699-17708, 2021. 1369-9261 1144-0546 10.1039/d1nj03232a 2-s2.0-85116452154 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
New Journal of Chemistry |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
17699-17708 |
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_ |
1808129032880914432 |