| Summary: | Detecting the characteristic decomposition products (SO<sub>2</sub>, SOF<sub>2</sub>, and HF) of SF<sub>6</sub> is an effective way to diagnose the electric discharge in SF<sub>6</sub>-insulated equipment. Based on first-principles calculations, Au, Ag, and Cu were chosen as the surface modification transition metal to improve the adsorption and gas-sensing properties of MoTe<sub>2</sub> monolayer towards SO<sub>2</sub>, SOF<sub>2</sub>, and HF gases. The results show that Au, Ag, and Cu atoms tend to be trapped by T<sub>H</sub> sites on the MoTe<sub>2</sub> monolayer, and the binding strength increases in the order of Ag < Au < Cu. In gas adsorption, the moderate adsorption energy provides the basis that the TM-MoTe<sub>2</sub> monolayer can be used as gas-sensing material for SO<sub>2</sub>, SOF<sub>2</sub>, and HF. The conductivity of the adsorption system changes significantly. The conductivity decreases upon gases adsorption on TM-MoTe<sub>2</sub> monolayer, except the conductivity of Ag-MoTe<sub>2</sub> monolayer increases after interacting with SOF<sub>2</sub> gas.
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