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arXiv · 1704.00914

Hydrogenation Facilitates Proton Transfer Through Two-Dimensional Honeycomb Crystals

Yexin Feng·Ji Chen·Wei Fang·En-Ge Wang·Angelos Michaelides·Xin-Zheng Li
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Abstract

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.

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Yexin Feng, Ji Chen, Wei Fang, En-Ge Wang, Angelos Michaelides, Xin-Zheng Li. 2017-06-09. Hydrogenation Facilitates Proton Transfer Through Two-Dimensional Honeycomb Crystals. https://arxiv.org/abs/1704.00914

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