▎ 摘　　要

In the present study, an all-atomic molecular dynamic simulation was used to investigate adsorption of copper ions (Cu (II)) by carbon nanotube and hybrid graphene-carbon nanotube in aqueous solution. In order to study oxygenated functional groups effect including hydroxyl (-OH) and carboxyl (-COOH), these nano-structures were functionalized with OH and COOH groups. To this end, oxygenated functional groups of these Nano-structures including OH and COOH were functionalized with hydroxyl (-OH) and carboxyl (-COOH) groups. The simulation results showed that more Cu (II) ions are adsorbed by hybrid graphene-carbon nanotube than by carbon nanotube alone. Conjugation of graphene and carbon nanotube creates a network of open-pores structures, which increases Cu (II) adsorption sites. According to the results, of the two functional groups, COOH was found to be more effective in adsorbing Cu (II) than OH. Of the nano-structures investigated, hybrid COOH-graphene-carbon nanotube showed the greatest Cu (II) adsorption in aqueous solution.