Adsorption and detection analysis of metal clusters (Pt3, Rh3) modified WTe2 monolayers to dissolved gases (CO, CO2, H2, C2H2) in transformer oil: A density functional theory study

Gas sensors are the key equipment in transformer fault online monitoring systems, and developing new and efficient gas sensing materials is an important prerequisite for breaking through existing monitoring performance. Herein, the first-principles density functional theory (DFT) is employed to study the adsorption and gas-sensing performance of two metal atomic clusters (Pt3 and Rh3) anchored on a WTe2 monolayer (C-WTe2) for four typical fault characteristic gases (CO, CO2, H2, and C2H2). These results suggest that four gases can stably bind to C-WTe2 and exist in the form of chemical adsorption due to the high adsorption energy. Also, Rh3-WTe2 exhibits high selectivity and repeatability towards CO and CO2 due to its strong response and fast recovery characteristics when used in resistive sensors; Pt3-WTe2 can detect and distinguish the four types of gases due to the significant and differentiated changes in work function when used in work function sensors. Therefore, both Pt3-WTe2 and Rh3-WTe2 monolayers are promising gas-sensing materials for the dissolved gases detection in oil. This investigation sheds light on devices of designing metal atomic cluster anchored WTe2-based gas sensor for improved transformer fault monitoring performances. [Display omitted]