锇掺杂单层SnS2对SOF2和SO2F2吸附特性

doi:10.19595/j.cnki.1000-6753.tces.210672

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Abstract Based on density functional theory(DFT) of first-principles calculation in this paper, the gas-sensitive response of some decomposition gases such as SOF₂ and SO₂F₂ on intrinsic SnS₂ and Os_n(n=1~2) modified SnS₂ surface was explored. The gas sensing response mechanism of the three materials to SOF₂ and SO₂F₂ was compared and analyzed from adsorption energy, band structure, DOS and HOMO-LUMO. It is found that intrinsic SnS₂ has poor response to SOF₂ and SO₂F₂. However, after doping,the Os modified position as active site on the surface of substrate materials effectively improves the gas sensitive response characteristics of the two gases on SnS₂ surface: Os_n-SnS₂(n=1~2) have excellent performance on the adsorption of SOF₂ and for SO₂F₂, Os₂-SnS₂ has ideal sensing properties. This study provides a theoretical basis for the experimental development of high-performance gas sensing sensors for detecting SF₆ decomposing gases.

Key words： Density functional theory(DFT) decomposition gases of SF₆ Os_n-SnS₂ adsorption characteristics

Received: 11 May 2021

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TM855

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	Gui Yingang
	Chen Ying
	Tang Chao
	Chen Xianping

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Gui Yingang,Chen Ying,Tang Chao等. Adsorption Properties of Os Doped SnS₂ Monolayer to SOF₂ and SO₂F₂[J]. Transactions of China Electrotechnical Society, 2022, 37(15): 3923-3931.

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https://dgjsxb.ces-transaction.com/EN/10.19595/j.cnki.1000-6753.tces.210672 OR https://dgjsxb.ces-transaction.com/EN/Y2022/V37/I15/3923

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