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Nanoconfinement effects on hydrated excess protons in layered materials

Author

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  • Daniel Muñoz-Santiburcio

    (Lehrstuhl für Theoretische Chemie, Ruhr–Universität Bochum)

  • Carsten Wittekindt

    (Lehrstuhl für Theoretische Chemie, Ruhr–Universität Bochum)

  • Dominik Marx

    (Lehrstuhl für Theoretische Chemie, Ruhr–Universität Bochum)

Abstract

Thin water layers confined between surfaces are known for their surprising properties. Layered minerals, such as mackinawite, are naturally occurring systems where water is known to intercalate. Here we report, based on ab initio simulations, how excess protons can be hosted by the resulting nanostructured water film depending on the mackinawite interlayer distance. Even extreme nanoconfinement due to the mackinawite sheets is shown to not affect the dynamical nature of the topological defect, thus not localizing the excess protons but rather conserving the efficient structural (Grotthuss) diffusion process known in bulk water. Yet, depending on the width of the slit pore, the defect can bridge the bilayer water structure, thus forcing the excess proton into the water-depleted region between the bilayers.

Suggested Citation

  • Daniel Muñoz-Santiburcio & Carsten Wittekindt & Dominik Marx, 2013. "Nanoconfinement effects on hydrated excess protons in layered materials," Nature Communications, Nature, vol. 4(1), pages 1-5, December.
    • Handle: RePEc:nat:natcom:v:4:y:2013:i:1:d:10.1038_ncomms3349
    DOI: 10.1038/ncomms3349
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    Cited by:

    1. Asinari, Pietro & Chiavazzo, Eliodoro, 2014. "The notion of energy through multiple scales: From a molecular level to fluid flows and beyond," Energy, Elsevier, vol. 68(C), pages 870-876.

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