Adsorption Properties of WTe2 Monolayer Modified by Pt3 Clusters for Dissolved Gases (CO, C2H2) in Transformer Oil: A First-Principles Study

Dissolved Gas Analysis (DGA) based on gas sensors is an outstanding diagnostic strategy for recognizing initial faults and monitoring the situation of oil-immersed transformers. To investigate the practicality of metal atomic clusters modified two-dimensional transition metal dichalcogenides (TMDs) for gas sensors, the first-principles density functional theory (DFT) is employed to study the gas sensing performance. This research first proposes Pt3 clusters-doped WTe2 (Pt3-WTe2) monolayers to explore the adsorption of typical fault characteristic gases in oil-filled transformers, including CO and C2H2. Pt3 are stably bound to the TTe site of WTe2. Meanwhile, the large adsorption energy (Ead) of fault characteristic gases shows that Pt3 WTe2monolayers have ideal adsorption capacity. Additionally, the analysis results of the density of states (DOS) and differential charge density (DCD) interpret the gas-sensing mechanisms and further verify the feasibility of Pt3-WTe2 monolayers for detecting gases dissolved in oil. Over the long term, the simulation calculation in this research for Pt3 clusters-doped WTe2 monolayers would be relevant not only for investigators to conduct experiments related to gas sensors, but also helpful for exploring applications of the noxious gas scavengers.