Nanofilter based on functionalized carbon nanostructures for the adsorption of pentachlorophenol molecules

Abstract

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.