Sripaturad P.Karton A.Stevens K.Thamwattana N.Baowan D.Cox B.J.Mahidol University2023-09-042023-09-042023-01-01Nanoscale Advances (2023)https://repository.li.mahidol.ac.th/handle/20.500.14594/89281The 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.ChemistryArticleSCOPUS10.1039/d3na00349c2-s2.0-8516882438125160230