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

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...

Full description

Saved in:
Bibliographic Details
Published in:arXiv.org 2017-02
Main Authors: Kroes, J M H, Fasolino, A, Katsnelson, M I
Format: Article
Language:English
Subjects:
Boron nitride
Charge transfer
Curvature
Density functional theory
Graphene
Optimization
Penetration
Protons
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
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.
ISSN:2331-8422
DOI:10.48550/arxiv.1702.03813