Hydrogenation Facilitates Proton Transfer through Two-Dimensional Honeycomb Crystals

Recent experiments have triggered a debate about the ability of protons to transfer easily through individual layers of graphene and hexagonal boron nitride (h-BN). However, state-of-the-art computer calculations have shown that the barriers to proton penetration can, at >3 eV, be excessively hig...

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Bibliographic Details
Published in:The journal of physical chemistry letters 2017-12, Vol.8 (24), p.6009-6014
Main Authors: Feng, Yexin, Chen, Ji, Fang, Wei, Wang, En-Ge, Michaelides, Angelos, Li, Xin-Zheng
Format: Article
Language:English
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Summary:Recent experiments have triggered a debate about the ability of protons to transfer easily through individual layers of graphene and hexagonal boron nitride (h-BN). However, state-of-the-art computer calculations have shown that the barriers to proton penetration can, at >3 eV, be excessively high. Despite considerable interest the origin of this apparent anomaly between experiment and simulation remains unclear. We offer a new perspective on this debate and show on the basis of first-principles calculations that the barrier for proton penetration is significantly reduced, to
ISSN:1948-7185
1948-7185
DOI:10.1021/acs.jpclett.7b02820