First-Principle Insight into Ga-Doped MoS<sub>2</sub> for Sensing SO<sub>2</sub>, SOF<sub>2</sub> and SO<sub>2</sub>F<sub>2</sub>

First-Principle Insight into Ga-Doped MoS<sub>2</sub> for Sensing SO<sub>2</sub>, SOF<sub>2</sub> and SO<sub>2</sub>F<sub>2</sub>

First-principle calculations were carried out to simulate the three decomposition gases (SO<sub>2</sub>, SOF<sub>2</sub>, and SO<sub>2</sub>F<sub>2</sub>) of sulfur hexafluoride (SF<sub>6</sub>) on Ga-doped MoS<sub>2</sub> (Ga-M...

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Main Authors: Wenjun Hou, Hongwan Mi, Ruochen Peng, Shudi Peng, Wen Zeng, Qu Zhou
Format: Article
Language:English
Published: MDPI AG 2021-01-01
Series:Nanomaterials
Subjects:
sulfur hexafluoride
Ga-MoS<sub>2</sub>
density functional theory
adsorption properties
Online Access:https://www.mdpi.com/2079-4991/11/2/314
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spelling doaj-23cc8e8ad8e84a8b95bb18e78cefb2b32021-01-27T00:03:51ZengMDPI AGNanomaterials2079-49912021-01-011131431410.3390/nano11020314First-Principle Insight into Ga-Doped MoS<sub>2</sub> for Sensing SO<sub>2</sub>, SOF<sub>2</sub> and SO<sub>2</sub>F<sub>2</sub>Wenjun Hou0Hongwan Mi1Ruochen Peng2Shudi Peng3Wen Zeng4Qu Zhou5College of Engineering and Technology, Southwest University, Chongqing 400715, ChinaCollege of Engineering and Technology, Southwest University, Chongqing 400715, ChinaCollege of Engineering and Technology, Southwest University, Chongqing 400715, ChinaChongqing Electric Power Research Institute, State Grid Chongqing Electric Power Company, Chongqing 401123, ChinaCollege of Materials Science and Engineering, Chongqing University, Chongqing 400044, ChinaCollege of Engineering and Technology, Southwest University, Chongqing 400715, ChinaFirst-principle calculations were carried out to simulate the three decomposition gases (SO<sub>2</sub>, SOF<sub>2</sub>, and SO<sub>2</sub>F<sub>2</sub>) of sulfur hexafluoride (SF<sub>6</sub>) on Ga-doped MoS<sub>2</sub> (Ga-MoS<sub>2</sub>) monolayer. Based on density functional theory (DFT), pure MoS<sub>2</sub> and multiple gas molecules (SF<sub>6</sub>, SO<sub>2</sub>, SOF<sub>2</sub>, and SO<sub>2</sub>F<sub>2</sub>) were built and optimized to the most stable structure. Four types of Ga-doped positions were considered and it was found that Ga dopant preferred to be adsorbed by the top of Mo atom (T<sub>Mo</sub>). For the best adsorption effect, two ways of SO<sub>2</sub>, SOF<sub>2</sub>, and SO<sub>2</sub>F<sub>2</sub> to approach the doping model were compared and the most favorable mode was selected. The adsorption parameters of Ga-MoS<sub>2</sub> and intrinsic MoS<sub>2</sub> were calculated to analyze adsorption properties of Ga-MoS<sub>2</sub> towards three gases. These analyses suggested that Ga-MoS<sub>2</sub> could be a good gas-sensing material for SO<sub>2</sub> and SO<sub>2</sub>F<sub>2</sub>, while it was not suitable for SOF<sub>2</sub> sensing due to its weak adsorption. This work provides a theoretical basis for the development of Ga-MoS<sub>2</sub> materials with the hope that it can be used as a good gas-sensing material for electrical equipment.https://www.mdpi.com/2079-4991/11/2/314sulfur hexafluorideGa-MoS<sub>2</sub>density functional theoryadsorption properties
collection DOAJ
language English
format Article
sources DOAJ
author Wenjun Hou
Hongwan Mi
Ruochen Peng
Shudi Peng
Wen Zeng
Qu Zhou
spellingShingle Wenjun Hou
Hongwan Mi
Ruochen Peng
Shudi Peng
Wen Zeng
Qu Zhou
First-Principle Insight into Ga-Doped MoS<sub>2</sub> for Sensing SO<sub>2</sub>, SOF<sub>2</sub> and SO<sub>2</sub>F<sub>2</sub>
Nanomaterials
sulfur hexafluoride
Ga-MoS<sub>2</sub>
density functional theory
adsorption properties
author_facet Wenjun Hou
Hongwan Mi
Ruochen Peng
Shudi Peng
Wen Zeng
Qu Zhou
author_sort Wenjun Hou
title First-Principle Insight into Ga-Doped MoS<sub>2</sub> for Sensing SO<sub>2</sub>, SOF<sub>2</sub> and SO<sub>2</sub>F<sub>2</sub>
title_short First-Principle Insight into Ga-Doped MoS<sub>2</sub> for Sensing SO<sub>2</sub>, SOF<sub>2</sub> and SO<sub>2</sub>F<sub>2</sub>
title_full First-Principle Insight into Ga-Doped MoS<sub>2</sub> for Sensing SO<sub>2</sub>, SOF<sub>2</sub> and SO<sub>2</sub>F<sub>2</sub>
title_fullStr First-Principle Insight into Ga-Doped MoS<sub>2</sub> for Sensing SO<sub>2</sub>, SOF<sub>2</sub> and SO<sub>2</sub>F<sub>2</sub>
title_full_unstemmed First-Principle Insight into Ga-Doped MoS<sub>2</sub> for Sensing SO<sub>2</sub>, SOF<sub>2</sub> and SO<sub>2</sub>F<sub>2</sub>
title_sort first-principle insight into ga-doped mos<sub>2</sub> for sensing so<sub>2</sub>, sof<sub>2</sub> and so<sub>2</sub>f<sub>2</sub>
publisher MDPI AG
series Nanomaterials
issn 2079-4991
publishDate 2021-01-01
description First-principle calculations were carried out to simulate the three decomposition gases (SO<sub>2</sub>, SOF<sub>2</sub>, and SO<sub>2</sub>F<sub>2</sub>) of sulfur hexafluoride (SF<sub>6</sub>) on Ga-doped MoS<sub>2</sub> (Ga-MoS<sub>2</sub>) monolayer. Based on density functional theory (DFT), pure MoS<sub>2</sub> and multiple gas molecules (SF<sub>6</sub>, SO<sub>2</sub>, SOF<sub>2</sub>, and SO<sub>2</sub>F<sub>2</sub>) were built and optimized to the most stable structure. Four types of Ga-doped positions were considered and it was found that Ga dopant preferred to be adsorbed by the top of Mo atom (T<sub>Mo</sub>). For the best adsorption effect, two ways of SO<sub>2</sub>, SOF<sub>2</sub>, and SO<sub>2</sub>F<sub>2</sub> to approach the doping model were compared and the most favorable mode was selected. The adsorption parameters of Ga-MoS<sub>2</sub> and intrinsic MoS<sub>2</sub> were calculated to analyze adsorption properties of Ga-MoS<sub>2</sub> towards three gases. These analyses suggested that Ga-MoS<sub>2</sub> could be a good gas-sensing material for SO<sub>2</sub> and SO<sub>2</sub>F<sub>2</sub>, while it was not suitable for SOF<sub>2</sub> sensing due to its weak adsorption. This work provides a theoretical basis for the development of Ga-MoS<sub>2</sub> materials with the hope that it can be used as a good gas-sensing material for electrical equipment.
topic sulfur hexafluoride
Ga-MoS<sub>2</sub>
density functional theory
adsorption properties
url https://www.mdpi.com/2079-4991/11/2/314
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