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.

中文翻译：

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基于 DFT 的 CU2+ 和 Zn2+ 对有缺陷石墨烯的吸附性能分析在污染金属离子处理中的应用

密度泛函理论已用于研究污染铜的吸附性能2+和锌2+有缺陷的石墨烯上的离子。与本征石墨烯相比，有缺陷的石墨烯与铜的吸附距离2+/锌2+显着降低，吸附能和电荷转移量显着增加。电荷密度的计算表明有缺陷的石墨烯和Cu之间发生了明显的杂化2+/锌2+离子，表明形成化学吸附。前沿轨道分析表明，有缺陷的石墨烯吸附Cu​​后具有更大的电灵敏度2+/锌2+离子。因此，有缺陷的石墨烯可能是处理污染重金属离子的潜在材料。