Catalytic Effect of Graphene on the Inversion of Corannulene Using a Continuum Approach with the Lennard-Jones Potential

Overview

Journal Nanoscale Adv

Publisher Royal Society of Chemistry

Specialty Biotechnology

Date 2023 Aug 28

PMID 37638156

Authors

Panyada Sripaturad

Amir Karton

Kyle Stevens

Ngamta Thamwattana

Duangkamon Baowan

Barry J Cox

Affiliations

Soon will be listed here.

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.

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