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Using density functional theory, we study proton permeation through grapheneand hexagonal boron nitride. We consider several factors influencing thebarriers for permeation, including structural optimization, the role of thesolvent, surface curvature and proton transport through hydrogenated samples.Furthermore, we discuss the ground state charge transfer from the membrane tothe proton and the strong tendency for bond formation. If the process isassumed to be slow we find that none of these effects lead to a satisfactoryanswer to the observed discrepancies between theory and experiment.

Density Functional Based Simulations of Proton Permeation of Graphene and Hexagonal Boron Nitride