CuO(1,2)-PtSSe Monolayer Adsorbing Stationary Sources Exhaust Gases [NO, CO, SO( = 1, 2)]: A DFT Study

In this study, based on density functional theory (DFT), the doping and theoretical calculation of PtSSe monolayer are carried out by using CuO(1,2) clusters. First, the band structure (BS) and optimal structure before and after metal oxide doping are studied, and then, the adsorption behavior of CuO(1,2)-PtSSe on exhaust gases of six typical stationary pollution sources (NO, NO2, CO, CO2, SO2, and SO3) is analyzed. The structure and charge density difference (CDD) under different gas adsorption were constructed. The density of state (DOS), adsorption energy ( {E}_{\text {ad}} ), and charge transfer ( {Q}_{T} ) were calculated and discussed. Finally, in order to further study, the molecular orbital theory and recovery time are analyzed comprehensively. Studies have shown that CuO(1,2)-PtSSe has potential to become a test materials and cleaning agent of stationary sources exhaust gases, which is of great significance to prevent and control air pollution and improve the quality of ecological environment.