▎ 摘　　要

The adsorption behavior of trichloroethylene (TCE) on vacancy-defected graphene (VG) decorated by Cu2/Ni2/ CuNi dimers (VG-Cu2/Ni2/CuNi) was studied by using first-principles calculation. Results showed that deco-rating with Cu2/Ni2/CuNi could increase the adsorption performance of VG, thus forming chemical adsorption between TCE and VG-Cu2/Ni2/CuNi. Furthermore, when VG was decorated by CuNi dimer in the configuration of VG-CuNi-2, the substrate exhibited the largest adsorption energy and charge transfer amount with TCE upon its adsorption. After TCE was adsorbed on VG-CuNi-2, the electrical conductivity of the substrate was increased significantly. Therefore, VG-CuNi-2 could be used as a sensing material to detect TCE molecules.