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Electronic Properties and Electrocatalytic Water Splitting Activity for Precious-Metal-Adsorbed Silicene with Nonmetal Doping
[Image: see text] Since nonmetal (NM)-doped two-dimensional (2D) materials can effectively modulate their physical properties and chemical activities, they have received a lot of attention from researchers. Therefore, the stability, electronic properties, and electrocatalytic water splitting activit...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2022
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9494430/ https://www.ncbi.nlm.nih.gov/pubmed/36157726 http://dx.doi.org/10.1021/acsomega.2c03388 |
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author | Li, Wen-Zhong He, Yao Mao, Yong Xiong, Kai |
author_facet | Li, Wen-Zhong He, Yao Mao, Yong Xiong, Kai |
author_sort | Li, Wen-Zhong |
collection | PubMed |
description | [Image: see text] Since nonmetal (NM)-doped two-dimensional (2D) materials can effectively modulate their physical properties and chemical activities, they have received a lot of attention from researchers. Therefore, the stability, electronic properties, and electrocatalytic water splitting activity of precious-metal (PM)-adsorbed silicene doped with two NM atoms are investigated based on density functional theory (DFT) in this paper. The results show that NM doping can effectively improve the stability of PM-adsorbed silicene and exhibit rich electronic properties. Meanwhile, by comparing the free energies of the hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) intermediates of 15 more stable NM-doped systems, it can be concluded that the electrocatalytic water splitting activity of the NM-doped systems is more influenced by the temperature. Moreover, the Si–S2–Ir-doped system exhibits good HER performance when the temperature is 300 K, while the Si–N2–Pt-doped system shows excellent OER activity. Our theoretical study shows that NM doping can effectively promote the stability and electrocatalytic water splitting of PM-adsorbed silicene, which can help in the application of silicene in electrocatalytic water splitting. |
format | Online Article Text |
id | pubmed-9494430 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | American Chemical Society |
record_format | MEDLINE/PubMed |
spelling | pubmed-94944302022-09-23 Electronic Properties and Electrocatalytic Water Splitting Activity for Precious-Metal-Adsorbed Silicene with Nonmetal Doping Li, Wen-Zhong He, Yao Mao, Yong Xiong, Kai ACS Omega [Image: see text] Since nonmetal (NM)-doped two-dimensional (2D) materials can effectively modulate their physical properties and chemical activities, they have received a lot of attention from researchers. Therefore, the stability, electronic properties, and electrocatalytic water splitting activity of precious-metal (PM)-adsorbed silicene doped with two NM atoms are investigated based on density functional theory (DFT) in this paper. The results show that NM doping can effectively improve the stability of PM-adsorbed silicene and exhibit rich electronic properties. Meanwhile, by comparing the free energies of the hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) intermediates of 15 more stable NM-doped systems, it can be concluded that the electrocatalytic water splitting activity of the NM-doped systems is more influenced by the temperature. Moreover, the Si–S2–Ir-doped system exhibits good HER performance when the temperature is 300 K, while the Si–N2–Pt-doped system shows excellent OER activity. Our theoretical study shows that NM doping can effectively promote the stability and electrocatalytic water splitting of PM-adsorbed silicene, which can help in the application of silicene in electrocatalytic water splitting. American Chemical Society 2022-09-06 /pmc/articles/PMC9494430/ /pubmed/36157726 http://dx.doi.org/10.1021/acsomega.2c03388 Text en © 2022 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by-nc-nd/4.0/Permits non-commercial access and re-use, provided that author attribution and integrity are maintained; but does not permit creation of adaptations or other derivative works (https://creativecommons.org/licenses/by-nc-nd/4.0/). |
spellingShingle | Li, Wen-Zhong He, Yao Mao, Yong Xiong, Kai Electronic Properties and Electrocatalytic Water Splitting Activity for Precious-Metal-Adsorbed Silicene with Nonmetal Doping |
title | Electronic Properties
and Electrocatalytic Water Splitting
Activity for Precious-Metal-Adsorbed Silicene with Nonmetal Doping |
title_full | Electronic Properties
and Electrocatalytic Water Splitting
Activity for Precious-Metal-Adsorbed Silicene with Nonmetal Doping |
title_fullStr | Electronic Properties
and Electrocatalytic Water Splitting
Activity for Precious-Metal-Adsorbed Silicene with Nonmetal Doping |
title_full_unstemmed | Electronic Properties
and Electrocatalytic Water Splitting
Activity for Precious-Metal-Adsorbed Silicene with Nonmetal Doping |
title_short | Electronic Properties
and Electrocatalytic Water Splitting
Activity for Precious-Metal-Adsorbed Silicene with Nonmetal Doping |
title_sort | electronic properties
and electrocatalytic water splitting
activity for precious-metal-adsorbed silicene with nonmetal doping |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9494430/ https://www.ncbi.nlm.nih.gov/pubmed/36157726 http://dx.doi.org/10.1021/acsomega.2c03388 |
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