Increased consumption of industrialized products, medicines, and the mechanization of agribusiness have introduced new contaminants into aquatic systems. Pentachlorophenol (PCP) is a fungicide, insecticide, and bactericide that presents high human toxicity. This paper discusses the use of carbon nanostructures (CNS), such as fullerene, carbon nanotubes and graphene, as possible nanofilter platforms for PCP adsorption. The study shows electronic and structural effects of the PCP interaction on CNS through ab initio calculations. The results show that the most stable configurations of the PCP interaction with CNS exhibited a binding energy less of than 0.95 eV; the minimum distance between the atoms of the CNS and PCP was in the range of 1.7 Å; small charge transfer and negligible modifications on the electronic character of the CNS, characteristic of a physical adsorption regime. These results are very promising because they indicate the capacity for CNS to serve as a nanofilter platform.

工业化产品，药品和农业综合企业机械化的消费增加，已将新的污染物引入水生系统。五氯苯酚（PCP）是一种杀菌剂，杀虫剂和杀菌剂，具有很高的人体毒性。本文讨论了使用碳纳米结构（CNS）（例如富勒烯，碳纳米管和石墨烯）作为PCP吸附的可能的纳米过滤器平台。该研究显示了PCP相互作用从头开始对中枢神经系统的电子和结构效应计算。结果表明，PCP与CNS相互作用的最稳定构型显示出小于0.95 eV的结合能。CNS和PCP原子之间的最小距离在1.7Å范围内；电荷转移小，CNS的电子特性（物理吸附机制的特征）的变化可忽略不计。这些结果非常有希望，因为它们表明了CNS可以用作纳滤器平台的能力。