▎ 摘　　要

Graphene and its derivatives are widely used in the adsorption of various pollutants. The present study investigated the absorption of UDMH (Unsymmetrical Dimethylhydrazine) on intrinsic graphene or graphene oxides (GO) based on the first-principles calculations. The optimal molecular orientation of UDMH, when absorbed by GO, was determined, and the adsorption energies (E-a) and charge transfer of UDMH were revealed as well. The calculation results indicate that the UDMH adsorption effect seems to be independent of the adsorption site of graphene. Moreover, the enhancement of hydroxyl groups on graphene is greater than that of the epoxy groups. And if hydroxyl and epoxy groups are both on the graphene surface, the adsorption of UDMH is more favorable when they are located on the same side.