The gas sensing and adsorption properties of XO2 (X = Ti, Zr, Hf) doped C3N towards H2S, SO2 , SOF2 : A first-principles study

被引：7

作者：

Li, Tao ^{[1
]}

Pan, Suxi ^{[1
]}

Ma, Rui ^{[1
]}

Sang, Tian-Yi ^{[1
]}

Ma, Lie ^{[1
]}

Wang, Maozheng ^{[1
]}

Zeng, Wei ^{[1
]}

Huang, Wuhong ^{[1
]}

Jiang, Xinliang ^{[1
]}

Yang, Guolin ^{[1
]}

机构：

[1] Chongqing Univ, Sch Elect Engn, State Key Lab Power Transmiss Equipment & Syst Se, Chongqing 400044, Peoples R China

来源：

关键词：

XO2 (X = TiZrHt); C3N nanosheet; H2S; SO2; SOF2; Adsorption; DECOMPOSITION PRODUCTS; ELECTRIC-FIELD; INN MONOLAYER; GRAPHENE; SF6; REDUCTION; CO;

D O I：

10.1016/j.diamond.2022.109553

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

In this paper, XO2 (X = Ti, Zr, Hf) doped C3N nanosheet is firstly proposed to detect SF6 decomposition products: H2S, SO2, and SOF2. The electronic properties and adsorption mechanisms of XO2 (X = Ti, Zr, Hf) doped C3N nanosheet towards H2S, SO2, SOF2 are systematically explored. Metal oxide particles doping effectively modulate the band gap, with the decline of 27.8 %, 22.3 % and 42.6 % in TiO2 , ZrO2 and HfO2 doped systems, furthermore, dopants provide abundant active sites for gas adsorption and enhance electron mobility and electrical conductivity of the pristine C3N surface. TiO2-C3N holds the best adsorption performance among three doping systems, in which the E(ads )reach up to -1.158 eV, -2.238 eV, -1.574 eV in H2S, SO2 and SOF2 systems. The tau - of H2S, SO2, SOF2 escape from TiO2-C3N surface are 3.7 x 10(7) s, 4.8 x 10(14)s, 6.88 x 10(25) s. Improved adsorption energy of TiO2-C3N is twice than that of pristine C3N nanosheet's. ZrO2, HfO2-C3N have semblable adsorption capacity to target gases. In SO2 and SOF2 adsorption of HfO(2 )doped systems, SO2 and SOF2 obtained the charges of 0.303 e and 0.189 e respectively. The results provide a theoretical basis for further manufacture of industrial hazardous gas sensors and online monitoring of SF6 insulated equipment.

引用

页数：11

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