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

Abstract

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

arXiv commentPhysical Chemistry Chemical Physics, 2017

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Cited by in corpus (10)

• Limits on gas impermeability of graphene
• Proton transport through nanoscale corrugations in two-dimensional crystals
• Perfect proton selectivity in ion transport through two-dimensional crystals
• Giant photo-effect in proton transport through graphene membranes
• Control of proton transport and hydrogenation in double-gated graphene
• Proton and molecular permeation through the basal plane of monolayer graphene oxide
• Role of Water Molecule in Enhancing the Proton Conductivity on Graphene Oxide at Humidity Condition
• Enhanced hydrogen-gas permeation through rippled graphene
• Hydrogen dynamics on defective monolayer graphene
• Quantum Filtering of Hydrogen Isotopes through Graphene