- Title
- Catalytic effect of graphene on the inversion of corannulene using a continuum approach with the Lennard-Jones potential
- Creator
- Sripaturad, Panyada; Karton, Amir; Stevens, Kyle; Thamwattana, Ngamta; Baowan, Duangkamon; Cox, Barry J.
- Relation
- Nanoscale Advances Vol. 5, Issue 17, p. 4571-4578
- Publisher Link
- http://dx.doi.org/10.1039/d3na00349c
- Publisher
- Royal Society of Chemistry (RSC)
- Resource Type
- journal article
- Date
- 2023
- Description
- 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.
- Subject
- catalytic effect; Lennard-Jones potential; corannulene; graphene
- Identifier
- http://hdl.handle.net/1959.13/1491585
- Identifier
- uon:53181
- Identifier
- ISSN:2516-0230
- Rights
- x
- Language
- eng
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