Adsorption Properties of Ptn (n = 1-3) Cluster-Doped SnS2 and MoTe2 toward Vehicle Emissions: CO, CO2, and NO.

Abstract

The interaction mechanism between CO, CO2, and NO gas molecules and Ptn-SnS2 (n = 1-3) and Ptn-MoTe2 (n = 1-3) is analyzed based on density functional theory calculations. For Pt2-SnS2, the structure of Pt2-SnS2 is deformed during CO2 adsorption. For Pt3-SnS2, its structure is also significantly deformed when the gas is adsorbed. Pt2-SnS2 is not suitable for the detection and adsorption of CO2 gas, while Pt3-SnS2 is not suitable for the detection and adsorption of these three gases. According to the density of states and molecular orbital analysis, the conductivity of the adsorption system of Pt-SnS2 remains almost unchanged after the adsorption of CO, so Pt-SnS2 is not suitable for the detection of CO gases. The adsorption of gases on intrinsic MoTe2 is a weakly interacting physical adsorption. Doping with one to three Pt atoms all resulted in different degrees of enhancement of the adsorption capacity of the substrates for these three target gases. However, for Pt2-MoTe2 and Pt3-MoTe2, the structure of these two materials undergoes significant deformation upon NO adsorption. In addition, the interaction between Pt3-MoTe2 and CO2 is weak, and the conductivity of this system is almost unaffected by CO2 adsorption. In addition, all other constructions are suitable for the detection of the corresponding gases. This paper provides a theoretical basis for the development of gas sensors for the detection of automotive and industrial emission gases.