▎ 摘　　要

The possible interactions between some divalent heavy metals and chitosan/graphene oxide (Cs/GO) were studied by density functional theory (DFT) at B3LYP level with LANL2DZ basis set. Ni, Cu, As, Cd and Pb have been selected as the heavy metals to be studied because of their high impact in industrial wastewater. The interactions between Cs and these heavy metals have been considered and compared to Cs/GO composite. The proposed model was applied to study the interaction between Cs and the heavy metals in compare to both the effect of oxygen-containing groups on the surface of GO and the effect of the nitrogen-containing groups on the surface of Cs. The interaction between the composite Cs/GO and hydrated metal showed more selectivity for the metals than Cs alone. These new results can be applied in the field of environmental pollution by removing the heavy metals from industrial wastewater.