▎ 摘　　要

The density functional theory has been used to study the adsorption performance of polluting Cu2+ and Zn2+ ions on defective graphene. Compared to intrinsic graphene, the adsorption distance between defective graphene and Cu2+/Zn2+ decreases greatly, and the adsorption energy and charge transfer amount increases significantly. The calculation of charge density demonstrates that clear hybridization happens between defective graphene and Cu2+/Zn2+ ions, suggesting the formation of chemical adsorption. The frontier orbit analysis shows that defective graphene has greater electrical sensitivity after adsorbing Cu2+/Zn2+ ions. Therefore, defective graphene could be a potential material for the treatment of contaminating heavy metal ions.