▎ 摘　　要

Graphene and its derivatives have been widely used in the area of high-sensitivity sensing materials for small-molecule gases. Based on first-principle calculations, the present study systematically investigated the adsorption of 1,1-dimethylhydrazine on intrinsic graphene, graphene with vacancy defects, and nitrogen-doped graphene. The adsorption effects, when 1,1-dimethylhydrazine takes on different orientations, were determined separately, and the specific adsorption energy and charge transfer were calculated accordingly. The results reveal that the 1,1-dimethylhydrazine adsorption on intrinsic graphene, graphene with vacancy defects, and nitrogen-doped graphene falls into physical adsorption. Besides, both vacancy defect and nitrogen doping help enhance the adsorption but the effect of vacancy defect is superior to that of nitrogen doping.