1. Gas-Sensing Performance of Metal Oxide Heterojunction Materials for SF 6 Decomposition Gases: A DFT Study.
- Author
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Zeng T, Ma D, and Gui Y
- Subjects
- Adsorption, Electric Conductivity, Oxides chemistry, Zinc Oxide chemistry, Sulfur Hexafluoride chemistry, Sulfur Dioxide chemistry, Indium, Density Functional Theory, Titanium chemistry, Gases chemistry
- Abstract
The online monitoring of GIS equipment can be realized through detecting SF
6 decomposition gasses. Metal oxide heterojunctions are widely used as gas-sensing materials. In this study, the structural and electrical properties of In2 O3 -ZnO and TiO2 -ZnO heterojunctions were analyzed based on density functional theory calculations. After heterojunction structural optimization, the electrical conductivity of these two heterojunctions was enhanced compared to each intrinsic model, and the electrical conductivity is ranked as follows: In2 O3 -ZnO heterojunction > TiO2 -ZnO heterojunction. The gas-sensing response of these two heterojunctions to four SF6 decomposition gasses, H2 S, SO2 , SOF2 , and SO2 F2 , was investigated. For gas adsorption systems, the adsorption energy, charge transfer, density of states, charge difference density, and frontier molecular orbitals were calculated to analyze the adsorption and gas-sensing performance. For gas adsorption on the In2 O3 -ZnO heterojunction surface, the induced conductivity changes are in the following order: H2 S > SO2 F2 > SOF2 > SO2 . For gas adsorption on the TiO2 -ZnO heterojunction surface, H2 S and SOF2 increase conductivity, and SO2 and SO2 F2 decrease conductivity.- Published
- 2024
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