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

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.

Adsorption of NO2, SO2, H2S, and NH3 on Os-Doped WSe2 Monolayers: A First-Principles Study

“…In this article, several common industrial waste gases have been selected. Their optimized structures and geometric parameters are shown in Figure , which is consistent with the results of previous studies. − Figure a shows the optimized pure WSe 2 single-layer structure. After measurement, the average bond length of W–Se is 2.55 Å, and the band gap of pure WSe 2 is calculated to be 1.50 eV, similar to the previous studies. − …”

The theoretical prediction of the structural characteristics and SO2 adsorption-sensing properties of pristine HfS2 and TM-doped HfS2 monolayers (TM = Ni, Pd, or Pt)

“…This includes improvements like higher adsorption energy, increased charge transfer, and an elevated change in the band gap after gas adsorption. [33][34][35] In the experimental study, Gui et al fabricated a sensor based on a Ni-modified carbon nanotube, which can detect SF 6 decomposition components at a concentration of 1 ppm. 36 Ivanov et al reported that the change in the resistance of Pt-doped SnO 2based sensors was 2 to 55 times higher than that of commercial sensors.…”

Pt-Doped HfS2 Monolayer as a Novel Sensor and Scavenger for Dissolved Gases (H2, CO2, CH4, and C2H2) in Transformer Oil: A Density Functional Theory Study

“…To pick the stable Pt-doped HfS 2 for adsorbing gas dissolved in insulating oil, the calculation of doping energy ( E d ) is necessary. According to the previous report, E d could be obtained by the following formula E d = E normalP normalt ‐ normalH normalf S 2 − E normalP normalt − E normalH normalf S 2 where E Pt‑HfS 2 , E Pt , and E HfS 2 are the energy of the doping structure, Pt dopant, and HfS 2 monolayer, respectively. E d is the interaction force that exists between the dopant atoms and the semiconductor.…”