Exact Matrix Treatment of the Statistical Mechanics ofAdsorption of Large Aromatic Molecules on Graphene.

Journal article


Dunne, L and Manos, G (2020). Exact Matrix Treatment of the Statistical Mechanics ofAdsorption of Large Aromatic Molecules on Graphene. Physical Chemistry Chemical Physics. https://doi.org/10.1039/D0CP00255K.
AuthorsDunne, L and Manos, G
Abstract

Experimental studies of adsorption from solution of the large aromatic molecules 1,2-dihydroxybenzene (catechol) and phenyl hydroquinone on graphene nanoplatelets show that at low coverage adsorption is followed by a transition which occurs from adsorbed molecules in flat to more vertically oriented states. Catechol adsorption isotherms exhibit 2 plateaus while phenyl hydroquinone shows 3 plateaus indicating 2 and 3 active conformers respectively participating in the adsorption process. Modelling such adsorption isotherms presents a challenge. Here, an exact matrix treatment of the statistical mechanics of a one-dimensional model of adsorption of catechol and dihydroquinone on graphene nanoplatelets is presented. The theoretical adsorption isotherms successfully reproduce all the features of both the catechol and dihydroquinone experimental adsorption isotherms. As suggested by the experimentalists, our theoretical model demonstrates that adsorbed phenyl hydroquinone molecules adopt a flat orientation at low concentrations and an edge orientation at higher coverage before eventually adopting a vertical configuration. Both catechol and phenyl hydroquinone can be described by our interconvertible monomer-dimer-trimer model. The theoretical adsorption isotherms obtained show several plateaus reflecting the types of conformer on the graphene surface.

Year2020
JournalPhysical Chemistry Chemical Physics
PublisherRoyal Society of Chemistry
ISSN1463-9076
Digital Object Identifier (DOI)https://doi.org/10.1039/D0CP00255K.
Publication dates
Online17 May 2020
Publication process dates
Accepted15 May 2020
Deposited23 May 2020
Accepted author manuscript
License
File Access Level
Open
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