Gas-Sensing Properties of B/N-Modified SnS<sub>2</sub> Monolayer to Greenhouse Gases (NH<sub>3</sub>, Cl<sub>2</sub>, and C<sub>2</sub>H<sub>2</sub>)
The adsorption capacity of intrinsic SnS<sub>2</sub> to NH<sub>3</sub>, Cl<sub>2</sub> and C<sub>2</sub>H<sub>2</sub> is very weak. However, non-metallic elements B and N have strong chemical activity, which can significantly improve the co...
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MDPI AG
2022-07-01
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| Online Access: | https://www.mdpi.com/1996-1944/15/15/5152 |
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| author | Aijuan Zhang Aijuan Dong Yingang Gui |
| author_facet | Aijuan Zhang Aijuan Dong Yingang Gui |
| author_sort | Aijuan Zhang |
| collection | DOAJ |
| description | The adsorption capacity of intrinsic SnS<sub>2</sub> to NH<sub>3</sub>, Cl<sub>2</sub> and C<sub>2</sub>H<sub>2</sub> is very weak. However, non-metallic elements B and N have strong chemical activity, which can significantly improve the conductivity and gas sensitivity of SnS<sub>2</sub>. Based on density functional theory, SnS<sub>2</sub> was modified with B and N atoms to analyze its adsorption mechanism and gas sensitivity for NH<sub>3</sub>, Cl<sub>2</sub> and C<sub>2</sub>H<sub>2</sub> gases. The optimal structure, adsorption energy, state density and frontier molecular orbital theory are analyzed, and the results are in good agreement with the experimental results. The results show that the adsorption of gas molecules is exothermic and spontaneous. Only the adsorption of NH<sub>3</sub> and Cl<sub>2</sub> on B-SnS<sub>2</sub> belongs to chemical adsorption, whereas other gas adsorption systems belong to physical adsorption. Moderate adsorption distance, large adsorption energy, charge transfer and frontier molecular orbital analysis show that gas adsorption leads to the change of the conductivity of the modified SnS<sub>2</sub> system. The adsorption capacity of B-SnS<sub>2</sub> to these gases is Cl<sub>2</sub> > NH<sub>3</sub> > C<sub>2</sub>H<sub>2</sub>. The adsorption capacity of N-SnS<sub>2</sub> is NH<sub>3</sub> > C<sub>2</sub>H<sub>2</sub> > Cl<sub>2</sub>. Therefore, according to different conductivity changes, B-SnS<sub>2</sub> and N-SnS<sub>2</sub> materials can be developed for greenhouse gas detection of gas sensors. |
| first_indexed | 2024-03-09T12:26:20Z |
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| institution | Directory Open Access Journal |
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| language | English |
| last_indexed | 2024-03-09T12:26:20Z |
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| series | Materials |
| spelling | doaj.art-fcbf9c95564648abb076a063d77e9ebf2023-11-30T22:35:07ZengMDPI AGMaterials1996-19442022-07-011515515210.3390/ma15155152Gas-Sensing Properties of B/N-Modified SnS<sub>2</sub> Monolayer to Greenhouse Gases (NH<sub>3</sub>, Cl<sub>2</sub>, and C<sub>2</sub>H<sub>2</sub>)Aijuan Zhang0Aijuan Dong1Yingang Gui2College of Physics and Electronic Engineering, Xianyang Normal University, Xianyang 712000, ChinaQinhuangdao Vocational and Technical College, Qinhuangdao 066100, ChinaCollege of Engineering and Technology, Southwest University, Chongqing 400715, ChinaThe adsorption capacity of intrinsic SnS<sub>2</sub> to NH<sub>3</sub>, Cl<sub>2</sub> and C<sub>2</sub>H<sub>2</sub> is very weak. However, non-metallic elements B and N have strong chemical activity, which can significantly improve the conductivity and gas sensitivity of SnS<sub>2</sub>. Based on density functional theory, SnS<sub>2</sub> was modified with B and N atoms to analyze its adsorption mechanism and gas sensitivity for NH<sub>3</sub>, Cl<sub>2</sub> and C<sub>2</sub>H<sub>2</sub> gases. The optimal structure, adsorption energy, state density and frontier molecular orbital theory are analyzed, and the results are in good agreement with the experimental results. The results show that the adsorption of gas molecules is exothermic and spontaneous. Only the adsorption of NH<sub>3</sub> and Cl<sub>2</sub> on B-SnS<sub>2</sub> belongs to chemical adsorption, whereas other gas adsorption systems belong to physical adsorption. Moderate adsorption distance, large adsorption energy, charge transfer and frontier molecular orbital analysis show that gas adsorption leads to the change of the conductivity of the modified SnS<sub>2</sub> system. The adsorption capacity of B-SnS<sub>2</sub> to these gases is Cl<sub>2</sub> > NH<sub>3</sub> > C<sub>2</sub>H<sub>2</sub>. The adsorption capacity of N-SnS<sub>2</sub> is NH<sub>3</sub> > C<sub>2</sub>H<sub>2</sub> > Cl<sub>2</sub>. Therefore, according to different conductivity changes, B-SnS<sub>2</sub> and N-SnS<sub>2</sub> materials can be developed for greenhouse gas detection of gas sensors.https://www.mdpi.com/1996-1944/15/15/5152greenhouse gasesSnS<sub>2</sub>surface modificationadsorptionDFT |
| spellingShingle | Aijuan Zhang Aijuan Dong Yingang Gui Gas-Sensing Properties of B/N-Modified SnS<sub>2</sub> Monolayer to Greenhouse Gases (NH<sub>3</sub>, Cl<sub>2</sub>, and C<sub>2</sub>H<sub>2</sub>) Materials greenhouse gases SnS<sub>2</sub> surface modification adsorption DFT |
| title | Gas-Sensing Properties of B/N-Modified SnS<sub>2</sub> Monolayer to Greenhouse Gases (NH<sub>3</sub>, Cl<sub>2</sub>, and C<sub>2</sub>H<sub>2</sub>) |
| title_full | Gas-Sensing Properties of B/N-Modified SnS<sub>2</sub> Monolayer to Greenhouse Gases (NH<sub>3</sub>, Cl<sub>2</sub>, and C<sub>2</sub>H<sub>2</sub>) |
| title_fullStr | Gas-Sensing Properties of B/N-Modified SnS<sub>2</sub> Monolayer to Greenhouse Gases (NH<sub>3</sub>, Cl<sub>2</sub>, and C<sub>2</sub>H<sub>2</sub>) |
| title_full_unstemmed | Gas-Sensing Properties of B/N-Modified SnS<sub>2</sub> Monolayer to Greenhouse Gases (NH<sub>3</sub>, Cl<sub>2</sub>, and C<sub>2</sub>H<sub>2</sub>) |
| title_short | Gas-Sensing Properties of B/N-Modified SnS<sub>2</sub> Monolayer to Greenhouse Gases (NH<sub>3</sub>, Cl<sub>2</sub>, and C<sub>2</sub>H<sub>2</sub>) |
| title_sort | gas sensing properties of b n modified sns sub 2 sub monolayer to greenhouse gases nh sub 3 sub cl sub 2 sub and c sub 2 sub h sub 2 sub |
| topic | greenhouse gases SnS<sub>2</sub> surface modification adsorption DFT |
| url | https://www.mdpi.com/1996-1944/15/15/5152 |
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