Catalytic effect of graphene on the inversion of corannulene using a continuum approach with the Lennard-Jones potential

• Main Author: Sripaturad P.
• Other Authors: Mahidol University
• Format: Article
• Published: 2023
• Subjects: Chemistry
• Online Access: https://repository.li.mahidol.ac.th/handle/123456789/89281

The catalytic effect of graphene on the corannulene bowl-to-bowl inversion is confirmed in this paper using a pair-wise dispersion interaction model. In particular, a continuum approach together with the Lennard-Jones potential are adopted to determine the interaction energy between corannulene and graphene. These results are consistent with previous quantum chemical studies, which showed that a graphene sheet reduces the barrier height for the bowl-to-bowl inversion in corannulene. However, the results presented here demonstrate, for the first time, that the catalytic activity of graphene can be reproduced using pair-wise dispersion interactions alone. This demonstrates the major role that pair-wise dispersion interactions play in the catalytic activity of graphene.