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.

Physical Chemistry Chemical Physics, 2017

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• Canonical sampling through velocity-rescaling
• PLUMED: a portable plugin for free-energy calculations with molecular dynamics
• Proton transport through one atom thick crystals

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• Quantum Filtering of Hydrogen Isotopes through Graphene