▎ 摘　　要

Graphene is a type of two-dimensional carbon nanomaterial with a large specific surface area and a stable lattice structure. It has good electrochemical properties and widely used for gas detection based on its strong adsorption capacity. ClO2 is a strong oxidant which has been extensively applied to disinfection and chemical industry. When ClO2 leaks into the air, it can easily decompose into HClO, Cl-2 and HCl under heat, collision and strong light. In this paper, graphene is selected as a novel gas sensor for ClO2 leakage detection. Based on density functional theory (DFT), adsorption systems of ClO2, HClO, Cl-2, and HCl on graphene and graphene oxide were built. The adsorption energy, charge transfer, DOS, PDOS, and energy band of these adsorption systems were discussed. The results show that graphene and graphene oxide have better adsorption capacity to ClO2 comparing with its decomposition products, which reflects in the obvious increase of conductivity and decrease of band gap during the adsorption process. Therefore, graphene and graphene oxide can be used to detect the leakage of ClO2 efficiently. And it can eliminate the interferences from its decomposition products.