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.

中文翻译：

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羟基和羧基官能团在碳纳米管和杂化石墨烯-碳纳米管吸附铜中的作用：分子动力学模拟的见解

在本研究中，使用全原子分子动力学模拟研究了碳纳米管和杂化石墨烯-碳纳米管在水溶液中对铜离子（Cu（II））的吸附。为了研究包括羟基（–OH）和羧基（–COOH）的含氧官能团的作用，这些纳米结构被OH和COOH基团官能化。为此，这些纳米结构的含氧官能团（包括OH和COOH）被羟基（–OH）和羧基（–COOH）官能化。模拟结果表明，杂化石墨烯-碳纳米管比单独的碳纳米管吸收了更多的Cu（II）离子。石墨烯和碳纳米管的共轭产生了开孔结构网络，从而增加了Cu（II）吸附位。根据结果​​，两个功能组中 发现COOH比OH更有效地吸附Cu（II）。在研究的纳米结构中，混合的COOH-石墨烯-碳纳米管在水溶液中表现出最大的Cu（II）吸附。