Adsorption of Greenhouse Decomposition Products on AgO-SnS and CuO-SnS Surfaces.

In this paper, based on density functional theory, the adsorption mechanism and gas sensitivity of AgO/CuO-modified SnS were analyzed. The results were analyzed according to the adsorption energy, total density of states, partial density of states, and frontier molecular orbital theory. The results show that the adsorption of all gas molecules is exothermic. NH, Cl, and CH gases are chemisorbed on the modified SnS surfaces. After gas adsorption, the energy gap of the base changes by more than 10%, which fully shows that the conductivity changes greatly after gas adsorption, which can be reflected in the macroscopic resistance change. AgO-SnS is suitable as a gas sensor for NH gas sensors in terms of moderate adsorption distance, large adsorption energy, charge transfer, and frontier molecular orbital theory, while CuO-SnS is more suitable as a CH gas sensor.