Mechanism for the Intercalation of Aniline Cations into the Interlayers of Graphite

The dynamic behaviors of aniline cation (ANI(+)) intercalating into graphite interlayers are systematically studied by experimental studies and multiscale simulations. The in situ intercalation polymerization designed by response surface methods implies the importance of ultrasonication for achieving the intercalation of ANI(+). Molecular dynamics and quantum chemical simulations prove the adsorption of ANI(+) onto graphite surfaces by cation–π electrostatic interactions, weakening the π–π interactions between graphene layers. The ultrasonication that follows breaks the hydrated ANI(+) clusters into individual ANI(+). Thus, the released positive charges of these dissociative cations and reduced steric hindrance significantly improve their intercalation ability. With the initial kinetic energy provided by ultrasonic field, the activated ANI(+) are able to intercalate into the interlayer of graphite. This work demonstrates the intercalation behaviors of ANI(+), which provides an opportunity for investigations regarding organic-molecule-intercalated graphite compounds.