Catalyzing epoxy oxygen migration on the basal surface of graphene oxide using strong hydrogen-bond donors

Abstract

High-level double-hybrid DFT simulations reveal that strong hydrogen-bond-donor catalysts (e.g., ethylene glycol, guanidine, and thiourea) significantly accelerate the migration of epoxy oxygen on the surface of graphene oxide, enhancing the reaction rate by 6–12 orders of magnitude. These results shed light on previously puzzling experimental observations.