Adsorption and Sensing Performances of MoTe2 Monolayers Doped with Pd, Ni, and Pt for SO2 and NH3: A DFT Investigation.

Density functional theory (DFT) calculation was used to study the adsorption and sensing performances of a transition metal atom (TMA) doped MoTe2 monolayer for two industrial toxic and harmful gases, SO2 and NH3, 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 MoTe2 monolayer substrate. The conductivity of the MoTe2 monolayer film doped with TMA (Ni, Pt, Pd) is significantly improved. The original MoTe2 monolayer has poor adsorptive ability for SO2 and NH3, which is physisorption, while for the TMA-doped MoTe2 monolayer, it is significantly enhanced and the adsorption process is chemisorption. All results provide a trustworthy theoretical basis for sensors based on MoTe2 to detect toxic and harmful gases SO2 and NH3. Additionally, it also provides guidance for further research on the transition metal cluster doped MoTe2 monolayer for gas detection.