Recent experiments have triggered a debate about the ability of protons to transfer through individual layers of graphene and hexagonal boron nitride (h-BN). However, calculations have shown that the barriers to proton penetration can, at more than 3 eV, be excessively high. Here, on the basis of first principles calculations, we show that the barrier for proton penetration is significantly reduced, to less than 1 eV, upon hydrogenation even in the absence of pinholes in the lattice. Analysis reveals that the barrier is reduced because hydrogenation destabilises the initial state (a deep-lying chemisorption state) and expands the honeycomb lattice through which the protons penetrate. This study offers a rationalization of the fast proton transfer observed in experiments, and highlights the ability of proton transport through single-layer materials in hydrogen rich solutions.
@article{arxiv.1704.00914,
title = {Hydrogenation Facilitates Proton Transfer Through Two-Dimensional Honeycomb Crystals},
author = {Yexin Feng and Ji Chen and Wei Fang and En-Ge Wang and Angelos Michaelides and Xin-Zheng Li},
journal= {arXiv preprint arXiv:1704.00914},
year = {2017}
}