The Interaction Energy Between Solvent Molecules and Graphene As an Effective Descriptor for Graphene Dispersion in Solvents

Graphene has extensive application in various prospects due to its good stability, high conductivity, and large specific surface area. However, the dispersion of graphene in solvents can significantly affect the preparation of graphene-supported metal nanoparticles through wet chemistry methods. In this work, a density functional theory calculation is carried out to study the interaction between graphene and various solvent molecules. According to the calculation, there is a correlation between the interaction energy (E-a) and the dispersion concentration of graphene in different solvents. In addition, we use methanol, ethanol, or 2-propanol as solvents to prepare graphene-supported palladium nanoparticles. The size of the nanoparticles decreased with stronger interaction between graphene and solvent molecules when using methanol, ethanol, or 2-propanol as solvents. Furthermore, there is a good correlation with the size of the nanoparticles and interaction energies between graphene and solvent molecules, which confirmed that E-a is an effective descriptor for graphene dispersion in solvents. This work provides insightful information to understand the dispersion mechanism of graphene in solvents and preparation of graphene-supported metal nanoparticles through wet chemistry methods.