Solubility study of graphene in chlorinated dihydrolevoglucosenone by first-principle calculation

Abstract

Proper solvent matching is always a vital issue to prepare graphene-based high-concentration and stable functional inks in a printed flexible electronics field. In this work, a series of chlorinated dihydrolevoglucosenone (Cyrene) was modeled and their solubility properties toward pristine and defected graphene were evaluated. The reaction free energy, reaction rate constant and transport state of pristine Cyrene and four types of chlorinated Cyrenes have been calculated to simulate the reaction process and explore the possibility of the synthesis. The solvation free energy and [Formula: see text]-surface of pristine graphene and defected graphene in each solvent have been calculated to reveal the dissolution process and mechanism. This work evidences that the dissolution capability of pristine Cyrene towards pristine and defected graphene could be greatly enhanced by a chlorination reaction. The chlorinated Cyrene could be a powerful solvent for fabricating graphene-based electronic inks.