Zhang Aijuan, Dong Qunfeng, Gui Yingang, Li Jinfang, Wan Feng
College of Physics and Electronic Engineering, Xianyang Normal University, Xianyang 712000, China.
College of Engineering and Technology, Southwest University, Chongqing 400715, China.
Molecules. 2022 May 16;27(10):3176. doi: 10.3390/molecules27103176.
Detecting the characteristic decomposition products (SO2, SOF2, and HF) of SF6 is an effective way to diagnose the electric discharge in SF6-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 MoTe2 monolayer towards SO2, SOF2, and HF gases. The results show that Au, Ag, and Cu atoms tend to be trapped by TH sites on the MoTe2 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-MoTe2 monolayer can be used as gas-sensing material for SO2, SOF2, and HF. The conductivity of the adsorption system changes significantly. The conductivity decreases upon gases adsorption on TM-MoTe2 monolayer, except the conductivity of Ag-MoTe2 monolayer increases after interacting with SOF2 gas.
检测SF6的特征分解产物（SO2、SOF2和HF）是诊断SF6绝缘设备中放电故障的有效方法。基于第一性原理计算，选择Au、Ag和Cu作为表面改性过渡金属，以改善MoTe2单层对SO2、SOF2和HF气体的吸附及气敏性能。结果表明，Au、Ag和Cu原子倾向于被MoTe2单层上的TH位点捕获，结合强度按Ag < Au < Cu的顺序增加。在气体吸附方面，适中的吸附能为TM-MoTe2单层用作SO2、SOF2和HF的气敏材料提供了依据。吸附系统的电导率发生显著变化。气体吸附到TM-MoTe2单层上时电导率降低，不过Ag-MoTe2单层与SOF2气体相互作用后电导率增加。
