Gas-Sensing Property of TM-MoTe 2 Monolayer towards SO 2 , SOF 2 , and HF Gases.

Detecting the characteristic decomposition products (SO 2 , SOF 2 , and HF) of SF 6 is an effective way to diagnose the electric discharge in SF 6 -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 2 monolayer towards SO 2 , SOF 2 , and HF gases. The results show that Au, Ag, and Cu atoms tend to be trapped by T H sites on the MoTe 2 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 2 monolayer can be used as gas-sensing material for SO 2 , SOF 2 , and HF. The conductivity of the adsorption system changes significantly. The conductivity decreases upon gases adsorption on TM-MoTe 2 monolayer, except the conductivity of Ag-MoTe 2 monolayer increases after interacting with SOF 2 gas.