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

## TL;DR

This study uses density functional theory to investigate proton permeation through graphene and hexagonal boron nitride, analyzing various factors affecting permeation barriers and charge transfer, but finds theoretical results do not fully match experimental observations.

## Contribution

It provides a detailed computational analysis of proton permeation mechanisms and factors influencing barriers in graphene and h-BN, highlighting discrepancies with experimental data.

## Key findings

- Permeation barriers are influenced by structural and environmental factors.
- Charge transfer from membrane to proton is significant but does not resolve theory-experiment discrepancies.
- None of the considered effects fully explain the observed proton permeation rates.

## 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.