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Recent experimental reports on in-plane proton conduction in reduced grapheneoxide (rGO) films open a new way for the design of proton exchange membraneessential in fuel cells and chemical filters. At high humidity condition, watermolecules attached on the rGO sheet are expected to play a critical role, buttheoretical works for such phenomena have been scarcely found in theliterature. In this study, we investigate the proton migration onwater-adsorbed monolayer and bilayer rGO sheets using first-principlescalculations in order to reveal the mechanism. We devise a series of models forthe water-adsorbed rGO films as systematically varying the reduction degree andwater content, and optimize their atomic structures in reasonable agreementwith the experiment, using a density functional that accounts for van der Waalscorrection. Upon suggesting two different transport mechanisms, epoxy-mediatedand water-mediated hoppings, we determine the kinetic activation barriers forthese in-plane proton transports on the rGO sheets. Our calculations indicatethat the water-mediated transport is more likely to occur due to its much loweractivation energy than the epoxy-mediated one and reveal new prospects fordeveloping efficient solid proton conductors.

Role of Water Molecule in Enhancing the Proton Conductivity on Graphene Oxide at Humidity Condition