Abstract
Based on density functional theory (DFT), the adsorption behaviour of Ag2O(1,2) modified SnS2 monolayer on toxic gases (Cl2, SO2, HCHO, NH3) was analysed. The optimal structure, differential charge density, state density and other adsorption properties of the adsorption system were studied, and it was found that Ag2O(1,2)-SnS2 was still stable. Moreover, the modification of Ag2O(1,2) group improves the conductivity of SnS2, and the gas sensitivity increases with the increase of the number of groups. The energy gap, recovery time, response time, sensitivity and work function are also analysed for the further study of gas adsorption properties. It can be concluded that the optimum recovery time is easier for Ag2O-SnS2 at high temperature, and the greater sensitivity and the greater variation of the work function also reflect the better adsorption performance of Ag2O-SnS2. The results show that Ag2O(1,2)-SnS2 has the potential to become the adsorbent of some toxic gases, and has certain practical significance for air purification and ecological environment protection.
Published Version
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