The van der Waals CdO/PtS2heterostructures for photocatalytic water splitting with excellent carrier separation and light absorption

Detalhes bibliográficos
Autor(a) principal: Ahmad, Iqtidar
Data de Publicação: 2021
Outros Autores: Shahid, Ismail, Ali, Anwar, Zeb, Shakeel [UNESP], Gao, Lei, Cai, Jinming
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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spelling 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:29462022-04-29T08:34:57Repositório 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_ 1799965128410529792

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