Molecular dynamics study of ionomer and water adsorption at carbon support materials

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DOIResolve DOI: http://doi.org/10.1021/jp1034135
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TypeArticle
Journal titleThe Journal of Physical Chemistry C: Nanomaterials and Interfaces
Volume114
Issue32
Pages1373913745; # of pages: 7
SubjectMolecular dynamics; Microscopic structure; Nifion ionomer; water adsorbed
AbstractMolecular dynamics simulations were applied to unravel the microscopic structure of Nafion ionomer and water adsorbed at graphitized carbon sheets. The considered molecular model resembles microscopic interfaces at which current generation proceeds in catalyst layers of polymer electrolyte fuel cells. The analysis of equilibrated interfacial configurations shows that Nafion ionomer forms a thin adhesive film on the graphite sheet. At low water content, water molecules form clusters around sulfonic acid groups. At high water content, a continuous water film wets the ionomer surface. The structural analysis of this model did not provide any evidence for interconnected water clusters existing inside the ionomer film, which implies that hydronium ion transport will occur mainly along hydrated ionomer surfaces.
Publication date
LanguageEnglish
AffiliationNRC Institute for Fuel Cell Innovation; National Research Council Canada
Peer reviewedYes
NPARC number16907879
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Record identifiere0f8664e-92a9-4fa6-ae25-0e8aa91cf434
Record created2011-02-22
Record modified2017-03-23
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