Density functional based simulations of proton permeation of graphene and hexagonal boron nitrideElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp08923b

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 sampl...

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Bibliographic Details
Main Authors: Kroes, J. M. H, Fasolino, A, Katsnelson, M. I
Format: Article
Language:English
Online Access:Get full text
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Summary: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. Charging of an h-BN membrane by the presence of proton.
ISSN:1463-9076
1463-9084
DOI:10.1039/c6cp08923b