The first principle calculation of NO2 gas adsorption on CuO-MoS2 heterojunction surface

The environmental pollution detection of gas has important practical significance in the environment-friendly society. The first principle was used to study the adsorption of NO
2
on the surface of CuO-MoS
2
heterojunction composite in our article. The optimal adsorption sites of NO
2
gas molecules were determined.by the adsorption energy, adsorption distance and charge transfer. The calculation results of density of states (DOS) and electron localization function showed the NO
2
molecule was chemical adsorption and the path of charge transfer was obtained. According to the the cloud image of electron localization density and the optimal adsorption distance of the center (S, Mo) site, bridge (Mo-S) site and hollow site, it is clear that the band gap of CuO-MoS
2
heterojunction can be effectively tuned and the optimal adsorption distance of B (Mo-S) is 2.484 Å. Moreover, the O atoms in the gas molecules and the Cu atoms in the heterojunction contribute greatly to the density of states and energy in the adsorption process. This article work provides theoretical guidance for improving CuO-MOS
2
to NO
2
gas adsorption in the future.