Theoretical Study of 2,6-Dichloro-3-methyl-1,4-benzoquinone Interacting with Graphene

Abstract

Humans, animals and wildlife can suffer consequences due to exposure to toxic substances present in the environment, such as disinfection by-products, the halo benzoquinones, which are formed through reactions between chlorine and natural organic matter present in the water. In this paper, the interaction of 2,6-dichloro-3-methyl-1,4-benzoquinone with graphene layer was investigated by ab initio methods based on the density functional theory. The results show that 2,6-dichloro-3-methyl-1,4-benzoquinone adsorption changes the electronic properties of the nanostructure depending on molecule adsorption site. The calculated binding energies show that this molecule interacts with graphene through a chemical adsorption process when the 2,6-dichloro3-methyl-1,4-benzoquinone molecule is parallel to the graphene layer. Our results are promising because they indicate the ability of graphene to serve as a filter for toxic substances present in the water.