Liquid-phase exfoliation (LPE) of graphite towards graphene: An ab initio study

Liquid-phase exfoliation (LPE) of graphite towards graphene has been investigated theoretically. In this study we have shown the sulfonic groups in a surfactant are most effective for any dispersion in the LPE process. In addition the ionic surfactant has an excellent efficiency compared to those non-ionic or zwitterion forms. Generally these sequence can be suggested for any dispersion in the LPE process as cation > anion > zwitterion > nonionic. The aromatic and ionic surfactant interact with various carbon materials, such as, fullerenes, graphite and carbon nanotubes, through p-stacking that takes place between their electron-abundant aromatic cores and conjugated surfaces of the carbon materials.