Proton - SO3- interactions in Nafion polymer electrolyte membrane fuel cells gleaned from ab initio molecular dynamics simulations of mono-, di-, and tetra-hydrate trifluoromethanesulfonic acids

Robin L. Hayes, Mark E. Tuckerman

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

Polymer electrolyte membrane (PEM) fuel cells have the potential to replace petroleum-based fuels with more environmentally friendly energy sources in transportation and stationary residential applications. Nafion, the dominant PEM material, self-assembles into hydrophobic regions and hydrophilic channels decorated with SO3- that conduct protons via a water mediated mechanism. Structural proton diffusion is expected to dominate, but is hindered upon loss of water. Mono-, di-, and tetra- hydrate trifluoromethanesulfonic acids provide a model system to study proton transport as a function of hydration. Ab initio molecular dynamics reveal stable defect structures, SO3- - H+ interactions, and proton conduction pathways. Results will be compared to path integral molecular dynamics calculations.

Original languageEnglish (US)
Title of host publicationAmerican Chemical Society - 235th National Meeting, Abstracts of Scientific Papers
StatePublished - Dec 1 2008
Event235th National Meeting of the American Chemical Society, ACS 2008 - New Orleans, LA, United States
Duration: Apr 6 2008Apr 10 2008

Publication series

NameACS National Meeting Book of Abstracts
ISSN (Print)0065-7727

Other

Other235th National Meeting of the American Chemical Society, ACS 2008
CountryUnited States
CityNew Orleans, LA
Period4/6/084/10/08

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ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)

Cite this

Hayes, R. L., & Tuckerman, M. E. (2008). Proton - SO3- interactions in Nafion polymer electrolyte membrane fuel cells gleaned from ab initio molecular dynamics simulations of mono-, di-, and tetra-hydrate trifluoromethanesulfonic acids. In American Chemical Society - 235th National Meeting, Abstracts of Scientific Papers (ACS National Meeting Book of Abstracts).