A DFT study of detection of toxic gases (Cl2, SO2, HCHO, NH3) by SnS2 monolayer modified with Ag2O(1,2) cluster
Yiping Liu, Zongrong Long, Junfang Zeng, Hao Wu, Wentao Zhang, Biao Deng, Tianyan Jiang
Abstract
Based on density functional theory (DFT), the adsorption behaviour of Ag 2 O(1,2) modified SnS 2 monolayer on toxic gases (Cl 2 , SO 2 , HCHO , NH 3 ) 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 Ag 2 O(1,2)-SnS 2 was still stable. Moreover, the modification of Ag 2 O(1,2) group improves the conductivity of SnS 2 , 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 Ag 2 O-SnS 2 at high temperature, and the greater sensitivity and the greater variation of the work function also reflect the better adsorption performance of Ag 2 O-SnS 2 . The results show that Ag 2 O(1,2)-SnS 2 has the potential to become the adsorbent of some toxic gases, and has certain practical significance for air purification and ecological environment protection.