Catalytic pyrene and pyrene butyric acid condensation as a means of producing graphene

In the present study, we have conducted molecular modeling of a potential method of graphene sheet formation. As the nano-sized blocks from which graphene can be synthesized, pyrene and pyrene butyric acid are chosen. The potential of several compounds (namely, Pt, Pd, Ni, AlCl$_3$ and PdCl$_4$) as catalysts for hydrocarbon condensation has been estimated by semiempirical calculations. The heat of formation in the series Pt, Pd, Ni, PdCl$_4$, AlCl$_3$ for pyrene is reduced to a minimum and reaches a value of 99 kJ/mol, and for pyrene butyric acid in the series Pt, Ni, Pd, PdCl$_4$, AlCl$_3$ decreases to 295 kJ/mol. According to the results of calculations, Pt and Ni can be the most effective catalysts for this reaction. As a substrate (or 2D nanoscale), we propose to use a surface of water or a monolayer of surfactants on water (this method is realized by the Langmuir–Blodgett method) having a 2D crystal structure whose state can be controlled by external conditions.