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.