Sripaturad, Panyada

Karton, Amir

Stevens, Kyle

Thamwattana, Ngamta

Baowan, Duangkamon

Cox, Barry J

2023-09-07

<p>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.</p>

Nanoscale Advances, 5(17), p. 4571-4578

2516-0230

https://hdl.handle.net/1959.11/58469

Royal Society of Chemistry

Attribution 4.0 International

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

Journal Article

Publication