| DOI | Resolve DOI: https://doi.org/10.1007/s12678-013-0174-x |
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| Author | Search for: Nouri-Khorasani, Amin1; Search for: Malek, Kourosh2; Search for: Eikerling, Michael2 |
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| Affiliation | - National Research Council of Canada
- National Research Council of Canada. Energy, Mining and Environment
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| Format | Text, Article |
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| Subject | Polymer electrolyte fuel cells; Molecular modeling; Electrostatic effects; Local reaction conditions; Catalyst layer effectiveness |
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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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| Publication date | 2013-12-11 |
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| In | |
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| Language | English |
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| Peer reviewed | Yes |
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| NPARC number | 21275582 |
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| Export citation | Export as RIS |
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| Report a correction | Report a correction (opens in a new tab) |
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| Record identifier | 9505ccc5-f711-4b5e-ba34-918f8fe1f002 |
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| Record created | 2015-07-14 |
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| Record modified | 2020-04-22 |
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