Atomistic simulation of water percolation and proton hopping in Nafion fuel cell membrane

Ram Devanathan, Arun Venkatnathan, Roger Rousseau, Michel Dupuis, Tomaso Frigato, Wei Gu, Volkhard Helms

Research output: Contribution to journalArticle

89 Citations (Scopus)

Abstract

We have performed a detailed analysis of water clustering and percolation in hydrated Nafion configurations generated by classical molecular dynamics simulations. Our results show that at low hydration levels H2O molecules are isolated and a continuous hydrogen-bonded network forms as the hydration level is increased. Our quantitative analysis has established a hydration level (λ) between 5 and 6 H2O/SO3 - as the percolation threshold of Nafion. We have also examined the effect of such a network on proton transport by studying the structural diffusion of protons using the quantum hopping molecular dynamics method. The mean residence time of the proton on a water molecule decreases by 2 orders of magnitude when the λ value is increased from 5 to 15. The proton diffusion coefficient in Nafion at a λ value of 15 is about 1.1 × 10-5 cm2/s in agreement with experiment. The results provide quantitative atomic-level evidence of water network percolation in Nafion and its effect on proton conductivity.

Original languageEnglish
Pages (from-to)13681-13690
Number of pages10
JournalJournal of Physical Chemistry B
Volume114
Issue number43
DOIs
Publication statusPublished - Nov 4 2010

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Cell membranes
fuel cells
Protons
Fuel cells
Hydration
protons
Water
hydration
water
Molecular dynamics
simulation
Molecules
Proton conductivity
molecular dynamics
Hydrogen
quantitative analysis
molecules
diffusion coefficient
perfluorosulfonic acid
Computer simulation

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Materials Chemistry
  • Surfaces, Coatings and Films

Cite this

Atomistic simulation of water percolation and proton hopping in Nafion fuel cell membrane. / Devanathan, Ram; Venkatnathan, Arun; Rousseau, Roger; Dupuis, Michel; Frigato, Tomaso; Gu, Wei; Helms, Volkhard.

In: Journal of Physical Chemistry B, Vol. 114, No. 43, 04.11.2010, p. 13681-13690.

Research output: Contribution to journalArticle

Devanathan, Ram ; Venkatnathan, Arun ; Rousseau, Roger ; Dupuis, Michel ; Frigato, Tomaso ; Gu, Wei ; Helms, Volkhard. / Atomistic simulation of water percolation and proton hopping in Nafion fuel cell membrane. In: Journal of Physical Chemistry B. 2010 ; Vol. 114, No. 43. pp. 13681-13690.
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