Molecular modeling of hydronium ion and water distribution in water-filled Pt nanochannels with corrugated walls

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DOIResolve DOI: http://doi.org/10.1007/s12678-013-0174-x
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TypeArticle
Journal titleElectrocatalysis
ISSN1868-2529
Volume5
Issue2
Pages167176; # of pages: 10
SubjectPolymer electrolyte fuel cells; Molecular modeling; Electrostatic effects; Local reaction conditions; Catalyst layer effectiveness
AbstractClassical 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.
Publication date
PublisherSpringer International Publishing
LanguageEnglish
AffiliationNational Research Council Canada (NRC-CNRC); Energy, Mining and Environment
Peer reviewedYes
NPARC number21275582
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Record identifier9505ccc5-f711-4b5e-ba34-918f8fe1f002
Record created2015-07-14
Record modified2016-05-09
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