Removing phenol contaminants from wastewater using graphene nanobuds: DFT and reactive MD simulation investigations

Phenol and phenolic compounds are extensively found in effluents and are toxic even at low concentrations hence their elimination from aqueous solutions is necessary. In the present work, the interaction of phenol and water molecules with graphene and graphene nanobud (GNB) was investigated using DFT-D3 calculations with revPBE/def2-TZVP model of theory. Various binding sites and ways of approach for phenol/water molecule approaching the...