Adsorption and Sensing Performances of MoTe<sub>2</sub> Monolayers Doped with Pd, Ni, and Pt for SO<sub>2</sub> and NH<sub>3</sub>: A DFT Investigation
Zhaoyin Shi, Jiaqi Zhang, Wen Zeng, Qu Zhou
Abstract
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.