Computational insights of promising Pd atomic clusters modified WS2 for detecting environmentally toxic gases

Developing highly sensitive, power-efficient, and recoverable materials are significant for the detection of toxic gases in the environment. Herein, a comprehensive computation of the CH4, CO, H2S, NH3, NO, and NO2 adsorption performance for the intrinsic and Pd atomic clusters decorated WS2 (Pdn/WS2, n = 1–4) was carried out using density functional theory. The larger adsorption energies and more charge transfer indicate that Pdn/WS2 species are more sensitive than the intrinsic WS2. Remarkably, Pd2/WS2 and Pd3/WS2 exhibit distinguished adsorption performance, suggesting that Pd2/WS2 and Pd3/WS2 are the potential ideal candidates for gas sensors. It is also noticed that combined with the moderate adsorption energies, relative high charge transfer, and short recovery time, the Pd2/WS2 and Pd3/WS2 are ideal candidates as CH4 gas detection with the excellent sensitivity and rapid response in coal mines at room temperature. This finding paves the way to develop high-sensitivity gas sensors, making them suitable for the gas sensing application.