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Rolling the WSSe Bilayer into Double-Walled Nanotube for the Enhanced Photocatalytic Water-Splitting Performance

For the emerging Janus transition metal dichalcogenides (TMD) layered water-splitting photocatalysts, stacking the monolayers to form bilayers has been predicted to be an effective way to improve their photocatalytic performances. To achieve this, the stacking pattern plays an important role. In thi...

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Autores principales: Ju, Lin, Qin, Jingzhou, Shi, Liran, Yang, Gui, Zhang, Jing, Sun, Li
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8000809/
https://www.ncbi.nlm.nih.gov/pubmed/33799663
http://dx.doi.org/10.3390/nano11030705
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author Ju, Lin
Qin, Jingzhou
Shi, Liran
Yang, Gui
Zhang, Jing
Sun, Li
author_facet Ju, Lin
Qin, Jingzhou
Shi, Liran
Yang, Gui
Zhang, Jing
Sun, Li
author_sort Ju, Lin
collection PubMed
description For the emerging Janus transition metal dichalcogenides (TMD) layered water-splitting photocatalysts, stacking the monolayers to form bilayers has been predicted to be an effective way to improve their photocatalytic performances. To achieve this, the stacking pattern plays an important role. In this work, by means of the density functional theory calculations, we comprehensively estimate energetical stability, light absorption and redox capacity of Janus WSSe bilayer with different stacking patterns. Unfortunately, the Janus WSSe bilayer with the most stable configuration recover the out-of-plane symmetry, which is not in favor of the photocatalytic reactions. However, rolling the Janus WSSe bilayer into double-walled nanotube could stabilize the appropriate stacking pattern with an enhanced instinct dipole moment. Moreover, the suitable band edge positions, high visible light absorbance, outstanding solar-to-hydrogen efficiency (up to 28.48%), and superior carrier separation promise the Janus WSSe double-walled nanotube the potential for the photocatalytic water-splitting application. Our studies not only predict an ideal water-splitting photocatalyst, but also propose an effective way to improve the photocatalytic performances of Janus layered materials.
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spelling pubmed-80008092021-03-28 Rolling the WSSe Bilayer into Double-Walled Nanotube for the Enhanced Photocatalytic Water-Splitting Performance Ju, Lin Qin, Jingzhou Shi, Liran Yang, Gui Zhang, Jing Sun, Li Nanomaterials (Basel) Article For the emerging Janus transition metal dichalcogenides (TMD) layered water-splitting photocatalysts, stacking the monolayers to form bilayers has been predicted to be an effective way to improve their photocatalytic performances. To achieve this, the stacking pattern plays an important role. In this work, by means of the density functional theory calculations, we comprehensively estimate energetical stability, light absorption and redox capacity of Janus WSSe bilayer with different stacking patterns. Unfortunately, the Janus WSSe bilayer with the most stable configuration recover the out-of-plane symmetry, which is not in favor of the photocatalytic reactions. However, rolling the Janus WSSe bilayer into double-walled nanotube could stabilize the appropriate stacking pattern with an enhanced instinct dipole moment. Moreover, the suitable band edge positions, high visible light absorbance, outstanding solar-to-hydrogen efficiency (up to 28.48%), and superior carrier separation promise the Janus WSSe double-walled nanotube the potential for the photocatalytic water-splitting application. Our studies not only predict an ideal water-splitting photocatalyst, but also propose an effective way to improve the photocatalytic performances of Janus layered materials. MDPI 2021-03-11 /pmc/articles/PMC8000809/ /pubmed/33799663 http://dx.doi.org/10.3390/nano11030705 Text en © 2021 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) ).
spellingShingle Article
Ju, Lin
Qin, Jingzhou
Shi, Liran
Yang, Gui
Zhang, Jing
Sun, Li
Rolling the WSSe Bilayer into Double-Walled Nanotube for the Enhanced Photocatalytic Water-Splitting Performance
title Rolling the WSSe Bilayer into Double-Walled Nanotube for the Enhanced Photocatalytic Water-Splitting Performance
title_full Rolling the WSSe Bilayer into Double-Walled Nanotube for the Enhanced Photocatalytic Water-Splitting Performance
title_fullStr Rolling the WSSe Bilayer into Double-Walled Nanotube for the Enhanced Photocatalytic Water-Splitting Performance
title_full_unstemmed Rolling the WSSe Bilayer into Double-Walled Nanotube for the Enhanced Photocatalytic Water-Splitting Performance
title_short Rolling the WSSe Bilayer into Double-Walled Nanotube for the Enhanced Photocatalytic Water-Splitting Performance
title_sort rolling the wsse bilayer into double-walled nanotube for the enhanced photocatalytic water-splitting performance
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8000809/
https://www.ncbi.nlm.nih.gov/pubmed/33799663
http://dx.doi.org/10.3390/nano11030705
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