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

The interaction mechanism between CO, CO2,and NO gasmolecules and Pt- n -SnS2 (n = 1-3) and Pt- n -MoTe2 (n = 1-3) is analyzed based on densityfunctional theory calculations. For Pt-2-SnS2, the structure of Pt-2-SnS2 is deformed duringCO(2) adsorption. For Pt-3-SnS2, itsstructure is also significantly deformed when the gas is adsorbed.Pt-2-SnS2 is not suitable for the detection andadsorption of CO2 gas, while Pt-3-SnS2 is not suitable for the detection and adsorption of these threegases. According to the density of states and molecular orbital analysis,the conductivity of the adsorption system of Pt-SnS2 remainsalmost unchanged after the adsorption of CO, so Pt-SnS2 is not suitable for the detection of CO gases. The adsorption ofgases on intrinsic MoTe2 is a weakly interacting physicaladsorption. Doping with one to three Pt atoms all resulted in differentdegrees of enhancement of the adsorption capacity of the substratesfor these three target gases. However, for Pt-2-MoTe2 and Pt-3-MoTe2, the structure of thesetwo materials undergoes significant deformation upon NO adsorption.In addition, the interaction between Pt-3-MoTe2 and CO2 is weak, and the conductivity of this systemis almost unaffected by CO2 adsorption. In addition, allother constructions are suitable for the detection of the correspondinggases. This paper provides a theoretical basis for the developmentof gas sensors for the detection of automotive and industrial emissiongases.

Automated summary

The interaction mechanism between CO, CO2, and NO gas molecules and Pt-n-SnS2 (n = 1-3) and Pt-n-MoTe2 (n = 1-3) is analyzed using density functional theory calculations. While Pt-2-SnS2 and Pt-3-SnS2 are unsuitable for the detection and adsorption of CO2 and the three gases, Pt-SnS2 exhibits almost unchanged conductivity after CO adsorption. Pt-doped MoTe2 substrates show enhanced adsorption capacity for the target gases, except for Pt-2-MoTe2 and Pt-3-MoTe2 which undergo significant deformation upon NO adsorption and weak interaction with CO2. This study provides a theoretical basis for developing gas sensors for automotive and industrial emission gases.