Stationary sources exhaust gases sensors application by MoTeSe monolayer doped with ZrO2(1,2) cluster: A DFT study

Abstract

Based on density functional theory (DFT), the adsorption properties of MoTeSe monolayers doped with ZrO2(1,2) are studied. Firstly, the stability of ZrO2(1,2)-MoTeSe monolayer is proved by the analysis of the optimized structure after doping and the calculation of adsorption energy and activation energy. Then, in order to investigate the adsorption effect of stationary sources exhaust gases (NO, H2S, HCHO) on the doped monolides, the adsorption parameters of the adsorption system such as adsorption energy (Ead), differential charge density (DCD), charge transfer amount (QT), density of states (DOS) and recovery time (τ) were analyzed and calculated. Finally, the energy gap was studied based on the molecular orbital theory to describe the change of material conductivity during the adsorption process. The research showed that the conductivity of H2S adsorbed on the ZrO2-modified MoTeSe monolayer decreased, while the conductivity of other adsorption systems increased. The results show that ZrO2-MoTeSe/NO, ZrO2-MoTeSe/H2S and (ZrO2)2-MoTeSe/H2S have good adsorption effects, and ZrO2(1,2)-MoTeSe provides reliable theoretical support for the application of removing waste gas from fixed pollution sources, which can effectively prevent and control air pollution. It will make positive contributions to protecting the ecological environment and promoting sustainable development.