Please use this identifier to cite or link to this item: https://hdl.handle.net/1959.11/58469
Title: Catalytic effect of graphene on the inversion of corannulene using a continuum approach with the Lennard-Jones potential
Contributor(s): Sripaturad, Panyada (author); Karton, Amir  (author)orcid ; Stevens, Kyle (author); Thamwattana, Ngamta (author); Baowan, Duangkamon (author); Cox, Barry J (author)
Publication Date: 2023-09-07
Early Online Version: 2023-08-03
Open Access: Yes
DOI: 10.1039/D3NA00349C
Handle Link: https://hdl.handle.net/1959.11/58469
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 pairwise dispersion interactions play in the catalytic activity of graphene.

Publication Type: Journal Article
Source of Publication: Nanoscale Advances, 5(17), p. 4571-4578
Publisher: Royal Society of Chemistry
Place of Publication: United Kingdom
ISSN: 2516-0230
Fields of Research (FoR) 2020: 3407 Theoretical and computational chemistry
Peer Reviewed: Yes
HERDC Category Description: C1 Refereed Article in a Scholarly Journal
Appears in Collections:Journal Article
School of Science and Technology

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