Adsorption and Sensing Performances of MoTe 2 Monolayers Doped with Pd, Ni, and Pt for SO 2 and NH 3 : A DFT Investigation.

Density functional theory (DFT) calculation was used to study the adsorption and sensing performances of a transition metal atom (TMA) doped MoTe 2 monolayer for two industrial toxic and harmful gases, SO 2 and NH 3 , in this study. The adsorption structure, molecular orbital, density of state, charge transfer, and energy band structure were applied to investigate the interaction between the gas and MoTe 2 monolayer substrate. The conductivity of the MoTe 2 monolayer film doped with TMA (Ni, Pt, Pd) is significantly improved. The original MoTe 2 monolayer has poor adsorptive ability for SO 2 and NH 3 , which is physisorption, while for the TMA-doped MoTe 2 monolayer, it is significantly enhanced and the adsorption process is chemisorption. All results provide a trustworthy theoretical basis for sensors based on MoTe 2 to detect toxic and harmful gases SO 2 and NH 3 . Additionally, it also provides guidance for further research on the transition metal cluster doped MoTe 2 monolayer for gas detection.