Modeling the Liquid Phase Exfoliation of Graphene in Polar and Nonpolar Solvents

Abstract

Exfoliation is a promising technique to obtain graphene from graphite. The search for suitable exfoliation solvents is currently underway. The quality of the solvents used for spontaneous exfoliation is determined by a simple thermodynamic model. The model shows that the solvation energy of the organic solvents is higher for NMP (-177.37 mJ m-2) than other nonpolar solvents. It also shows that the solvation energy is correlated with sheet deformation and surface excess. Four groups of effective solvents are identified, including amine-, sulfoxide-, halogen-benzene-based solvents, in addition to cyclic structures with the oxygen atom. One can predict and screen potential solvents for spontaneous graphene exfoliation based on the reported mechanism.