Adsorption and gas-sensing properties of C2H4 , CH4, H2, H2O on metal oxides (CuO, NiO) modified SnS2 monolayer: A DFT study

被引：63
作者：
Chen, Ying [1 ]
Gui, Yingang [1 ]
Chen, Xianping [2 ,3 ]
机构：
[1] Southwest Univ, Coll Engn & Technol, Chongqing 400715, Peoples R China
[2] Chongqing Univ, Coll Optoelect Engn, Minist China, Chongqing, Peoples R China
[3] Chongqing Univ, Key Lab Optoelect Technol & Syst Educ, Minist China, Chongqing, Peoples R China
来源：
RESULTS IN PHYSICS | 2021年 / 28卷
基金：
中国国家自然科学基金;
关键词：
SnS2; Metal oxides modification; Dissolved gas analysis; Adsorption and sensing; DFT; FAULT-DIAGNOSIS; TRANSFORMER; PERFORMANCE; 1ST-PRINCIPLES;
D O I：
10.1016/j.rinp.2021.104680
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Detection of oil dissolved gases is of great significance to diagnose the diverse insulation faults in oil-immersed transformers. Therefore, the Metal oxides (CuO, NiO) doped SnS2 monolayer were exploited to reveal their gas-sensing properties to the typical oil dissolved gases (C2H4, CH4, H-2) and H2O. Based on density functional theory calculations, the most stable modified substrate and adsorption structures were selected according to adsorption energy and geometry optimization. In addition, the gas-sensing mechanisms were obtained through the analysis of the adsorption structure, molecular orbit, charge transfer, total density of states and projected density of states. For gases adsorption on CuO-SnS2 the adsorption capacity is ranked as: C2H4 > H2O > H-2 > CH4. For NiO-SnS2 the adsorption capacity is ranked as: H2O > C2H4 > H-2 > CH4. By contrast, CuO-SnS2 shows higher superiority towards C2H4 adsorption, while the adsorption energy of CH4, H-2 and H2O on NiO-SnS2 is more prominent than that of CuO-SnS2. Considering the ameliorative electronic properties and appropriate adsorption energy, NiO-SnS2 can be a potential candidate sensor for C2H4.
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页数：11
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