Kroes J M H, Fasolino A, Katsnelson M I
Radboud University, Institute for Molecules and Materials, Heijendaalseweg 135, 6525 AJ Nijmegen, The Netherlands.
Phys Chem Chem Phys. 2017 Feb 22;19(8):5813-5817. doi: 10.1039/c6cp08923b.
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.
利用密度泛函理论，我们研究了质子透过石墨烯和六方氮化硼的过程。我们考虑了影响渗透势垒的几个因素，包括结构优化、溶剂的作用、表面曲率以及质子在氢化样品中的传输。此外，我们还讨论了从膜到质子的基态电荷转移以及形成键的强烈趋势。如果假设该过程较慢，我们发现这些效应均无法对理论与实验之间观察到的差异给出令人满意的解释。
