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Issue 17, 2013
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Nature of proton transport in a water-filled carbon nanotube and in liquid water

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Abstract

Proton transport (PT) in bulk liquid water and within a thin water-filled carbon nanotube has been examined using ab initio path-integral molecular dynamics (PIMD). Barrierless proton transfer is observed in each case when quantum nuclear effects (QNEs) are accounted for. The key difference between the two systems is that in the nanotube facile PT is facilitated by a favorable pre-alignment of water molecules, whereas in bulk liquid water solvent reorganization is required prior to PT. Configurations where the quantum excess proton is delocalized over several adjacent water molecules along with continuous interconversion between different hydration states reveals that, as in liquid water, the hydrated proton under confinement is best described as a fluxional defect, rather than any individual idealized hydration state such as Zundel, Eigen, or the so-called linear H7O3+ complex along the water chain. These findings highlight the importance of QNEs in intermediate strength hydrogen bonds (HBs) and explain why H+ diffusion through nanochannels is impeded much less than other cations.

Graphical abstract: Nature of proton transport in a water-filled carbon nanotube and in liquid water

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Publication details

The article was received on 17 Jan 2013, accepted on 06 Mar 2013 and first published on 07 Mar 2013


Article type: Paper
DOI: 10.1039/C3CP50218J
Citation: Phys. Chem. Chem. Phys., 2013,15, 6344-6349

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    Nature of proton transport in a water-filled carbon nanotube and in liquid water

    J. Chen, X. Li, Q. Zhang, A. Michaelides and E. Wang, Phys. Chem. Chem. Phys., 2013, 15, 6344
    DOI: 10.1039/C3CP50218J

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