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Insights from density functional theory calculations on heteroatom P-doped ZnIn(2)S(4) bilayer nanosheets with atomic-level charge steering for photocatalytic water splitting

ZnIn(2)S(4) (ZIS) is an efficient photocatalyst for solar hydrogen (H(2)) generation from water splitting owing to its suitable band gap, excellent photocatalytic behaviour and high stability. Nevertheless, modifications are still necessary to further enhance the photocatalytic performance of ZIS fo...

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Autores principales: Chong, Wei-Kean, Ng, Boon-Junn, Er, Chen-Chen, Tan, Lling-Lling, Chai, Siang-Piao
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8817050/
https://www.ncbi.nlm.nih.gov/pubmed/35121781
http://dx.doi.org/10.1038/s41598-022-05740-8
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author Chong, Wei-Kean
Ng, Boon-Junn
Er, Chen-Chen
Tan, Lling-Lling
Chai, Siang-Piao
author_facet Chong, Wei-Kean
Ng, Boon-Junn
Er, Chen-Chen
Tan, Lling-Lling
Chai, Siang-Piao
author_sort Chong, Wei-Kean
collection PubMed
description ZnIn(2)S(4) (ZIS) is an efficient photocatalyst for solar hydrogen (H(2)) generation from water splitting owing to its suitable band gap, excellent photocatalytic behaviour and high stability. Nevertheless, modifications are still necessary to further enhance the photocatalytic performance of ZIS for practical applications. This has led to our interest in exploring phosphorus doping on ZIS for photocatalytic water splitting, which has not been studied till date. Herein, phosphorus-doped ZnIn(2)S(4) (P-ZIS) was modelled via Density Functional Theory to investigate the effects of doping phosphorus on the structural and electronics properties of ZIS as well as its performance toward photocatalytic water splitting. This work revealed that the replacement of S3 atom by substitutional phosphorus gave rise to the most stable P-ZIS structure. In addition, P-ZIS was observed to experience a reduction in band gap energy, an upshift of valence band maximum (VBM), an increase in electron density near VBM and a reduction of H* adsorption–desorption barrier, all of which are essential for the enhancement of the hydrogen evolution reaction. In overall, detailed theoretical analysis carried out in this work could provide critical insights towards the development of P-ZIS-based photocatalysts for efficient H(2) generation via solar water splitting.
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spelling pubmed-88170502022-02-09 Insights from density functional theory calculations on heteroatom P-doped ZnIn(2)S(4) bilayer nanosheets with atomic-level charge steering for photocatalytic water splitting Chong, Wei-Kean Ng, Boon-Junn Er, Chen-Chen Tan, Lling-Lling Chai, Siang-Piao Sci Rep Article ZnIn(2)S(4) (ZIS) is an efficient photocatalyst for solar hydrogen (H(2)) generation from water splitting owing to its suitable band gap, excellent photocatalytic behaviour and high stability. Nevertheless, modifications are still necessary to further enhance the photocatalytic performance of ZIS for practical applications. This has led to our interest in exploring phosphorus doping on ZIS for photocatalytic water splitting, which has not been studied till date. Herein, phosphorus-doped ZnIn(2)S(4) (P-ZIS) was modelled via Density Functional Theory to investigate the effects of doping phosphorus on the structural and electronics properties of ZIS as well as its performance toward photocatalytic water splitting. This work revealed that the replacement of S3 atom by substitutional phosphorus gave rise to the most stable P-ZIS structure. In addition, P-ZIS was observed to experience a reduction in band gap energy, an upshift of valence band maximum (VBM), an increase in electron density near VBM and a reduction of H* adsorption–desorption barrier, all of which are essential for the enhancement of the hydrogen evolution reaction. In overall, detailed theoretical analysis carried out in this work could provide critical insights towards the development of P-ZIS-based photocatalysts for efficient H(2) generation via solar water splitting. Nature Publishing Group UK 2022-02-04 /pmc/articles/PMC8817050/ /pubmed/35121781 http://dx.doi.org/10.1038/s41598-022-05740-8 Text en © The Author(s) 2022 https://creativecommons.org/licenses/by/4.0/Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) .
spellingShingle Article
Chong, Wei-Kean
Ng, Boon-Junn
Er, Chen-Chen
Tan, Lling-Lling
Chai, Siang-Piao
Insights from density functional theory calculations on heteroatom P-doped ZnIn(2)S(4) bilayer nanosheets with atomic-level charge steering for photocatalytic water splitting
title Insights from density functional theory calculations on heteroatom P-doped ZnIn(2)S(4) bilayer nanosheets with atomic-level charge steering for photocatalytic water splitting
title_full Insights from density functional theory calculations on heteroatom P-doped ZnIn(2)S(4) bilayer nanosheets with atomic-level charge steering for photocatalytic water splitting
title_fullStr Insights from density functional theory calculations on heteroatom P-doped ZnIn(2)S(4) bilayer nanosheets with atomic-level charge steering for photocatalytic water splitting
title_full_unstemmed Insights from density functional theory calculations on heteroatom P-doped ZnIn(2)S(4) bilayer nanosheets with atomic-level charge steering for photocatalytic water splitting
title_short Insights from density functional theory calculations on heteroatom P-doped ZnIn(2)S(4) bilayer nanosheets with atomic-level charge steering for photocatalytic water splitting
title_sort insights from density functional theory calculations on heteroatom p-doped znin(2)s(4) bilayer nanosheets with atomic-level charge steering for photocatalytic water splitting
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8817050/
https://www.ncbi.nlm.nih.gov/pubmed/35121781
http://dx.doi.org/10.1038/s41598-022-05740-8
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