Catalytic effect of graphene on the inversion of corannulene using a continuum approach with the Lennard-Jones potential
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...
Saved in:
| Main Author: | |
|---|---|
| Other Authors: | |
| Format: | Article |
| Published: |
2023
|
| Subjects: | |
| Online Access: | https://repository.li.mahidol.ac.th/handle/123456789/89281 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| Institution: | Mahidol University |
| Summary: | 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. |
|---|