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Molecular Modeling of Hydronium Ion and Water Distribution in Water-Filled Pt Nanochannels with Corrugated Walls

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Abstract

Classical molecular dynamics was employed to study the impact of nanoconfinement and surface nanostructure on electrostatic phenomena and transport properties in catalyst layer pores of polymer electrolyte fuel cells. The porous structure of an ionomer-free ultrathin catalyst layer was represented by a water-filled nanochannel with corrugated and negatively charged Pt walls. The equilibrium hydronium ion distribution in the channel was used to assess local reaction conditions. We rationalized the effects of nanostructuring and metal surface charge on the electrostatic effectiveness factor of the channel. Furthermore, we investigated the water dynamics in the nanochannel, calculating the self-diffusion coefficients of surface and bulk-like water.

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Acknowledgments

This work was supported by the Natural Science and Engineering Research Council of Canada through a strategic project grant on “Design and integration of nanostructured catalyst layers for PEM fuel cells.”

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Authors and Affiliations

  1. Department of Chemistry, Simon Fraser University, 8888 University Dr., Burnaby, BC, Canada, V5A 1S6

    Amin Nouri-Khorasani & Michael Eikerling

  2. National Research Council of Canada, Energy, Mining and Environment portfolio, 4250 Wesbrook Mall, Vancouver, BC, Canada, V6T 1W5

    Amin Nouri-Khorasani, Kourosh Malek & Michael Eikerling

Authors
  1. Amin Nouri-Khorasani
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  2. Kourosh Malek
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  3. Michael Eikerling
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Correspondence to Amin Nouri-Khorasani.

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Nouri-Khorasani, A., Malek, K. & Eikerling, M. Molecular Modeling of Hydronium Ion and Water Distribution in Water-Filled Pt Nanochannels with Corrugated Walls. Electrocatalysis 5, 167–176 (2014). https://doi.org/10.1007/s12678-013-0174-x

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