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Nanoconfinement effects on hydrated excess protons in layered materials.

Daniel Muñoz-Santiburcio1, Carsten Wittekindt, Dominik Marx

  • 1Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, 44780 Bochum, Germany.

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Excess protons in thin water films between mackinawite sheets maintain their Grotthuss diffusion. Nanoconfinement does not localize these protons, but pore width influences their distribution within the water layers.

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Area of Science:

  • Physical Chemistry
  • Materials Science
  • Surface Science

Background:

  • Thin water layers exhibit unique properties due to confinement.
  • Layered minerals like mackinawite naturally host intercalated water.
  • Understanding proton behavior in confined water is crucial for various chemical processes.

Purpose of the Study:

  • To investigate how excess protons are hosted in nanoconfined water films within mackinawite.
  • To determine the effect of nanoconfinement and interlayer distance on proton diffusion.
  • To explore the structural dynamics of protons in confined water systems.

Main Methods:

  • Ab initio simulations were employed to model the system.
  • The study focused on nanostructured water films confined by mackinawite sheets.
  • Analysis of proton localization and diffusion mechanisms under varying confinement.

Main Results:

  • Excess protons are hosted within the nanostructured water film, influenced by interlayer distance.
  • Nanoconfinement does not impede the dynamical nature of proton topological defects.
  • The Grotthuss diffusion process for protons remains efficient, similar to bulk water.
  • Proton distribution is affected by slit pore width, potentially bridging bilayer structures.

Conclusions:

  • Proton diffusion in mackinawite-confined water is robust against nanoconfinement.
  • The structural Grotthuss mechanism facilitates efficient proton transport.
  • Interlayer distance and pore geometry dictate proton localization and distribution within the confined water.