Catalytic effect of graphene on the inversion of corannulene using a continuum approach with the Lennard-Jones potential
Issued Date
2023-01-01
Resource Type
eISSN
25160230
Scopus ID
2-s2.0-85168824381
Journal Title
Nanoscale Advances
Rights Holder(s)
SCOPUS
Bibliographic Citation
Nanoscale Advances (2023)
Suggested Citation
Sripaturad P., Karton A., Stevens K., Thamwattana N., Baowan D., Cox B.J. Catalytic effect of graphene on the inversion of corannulene using a continuum approach with the Lennard-Jones potential. Nanoscale Advances (2023). doi:10.1039/d3na00349c Retrieved from: https://repository.li.mahidol.ac.th/handle/20.500.14594/89281
Title
Catalytic effect of graphene on the inversion of corannulene using a continuum approach with the Lennard-Jones potential
Other Contributor(s)
Abstract
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.