The effects of confinement in pores built of folded graphene sheets on the equilibrium of nitrogen monoxide dimerisation reaction

Furmaniak, S., Gauden, P.A., Patrykiejew, A., Miśkiewicz, R. and Kowalczyk, P. (2019) The effects of confinement in pores built of folded graphene sheets on the equilibrium of nitrogen monoxide dimerisation reaction. Journal of Physics: Condensed Matter, 31 (13). p. 135001.

Abstract

In the current work we have used reactive Monte Carlo simulations to systematically study the effects of graphene folding on equilibria of NO dimerisation occurring at isolated surfaces and in porous networks built of corrugated graphene sheets. It has been demonstrated that the folding of isolated graphene sheets significantly improves the yield of reactions occurring on their surface. Then, it has also been shown that in slit-like pores formed by the folded graphene sheets the reaction yield depends on the corrugation and arrangement of the pore walls. It has been found that the reaction yield increases when the walls' corrugation is high because of the appearance of narrow regions and/or wedge-like regions in the pores. The condensation of reacting fluid in such places, where the bulges at both walls are close one to another, leads to much higher reaction yield than on the surface of isolated sheets. Thus, we recommended the highly corrugated graphene to control the chemical reactions.

Item Type:	Journal Article
Murdoch Affiliation(s):	School of Engineering and Information Technology
Publisher:	IOP Publishing Ltd.
Copyright:	© 2019 IOP Publishing Ltd
URI:	http://researchrepository.murdoch.edu.au/id/eprint/43546

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