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

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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