Atomistic simulations of perfluoro phosphonic and phosphinic acid membranes and comparisons to Nafion

Nagesh Idupulapati, Ram Devanathan, Michel Dupuis

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

We used classical molecular dynamics simulations to investigate the morphology and proton transport properties of perfluoro phosphonic (FPA) and phosphinic acid (FPA-I) membranes that have potential applications in low-temperature fuel cells. We systematically investigated these properties as a function of the hydration level. We examined changes in structure, transport dynamics of water and hydronium ions, and water network percolation relative to those in Nafion membrane to examine the effect of functional group acidity on these properties. Phosphonic and phosphinic acid moieties in FPA and FPA-I have lower acidity than sulfonic acid in Nafion, yet the diffusion of water was faster in FPA and FPA-I than in Nafion, particularly at low hydration levels. However this did not give rise to notable differences in hydronium ion diffusion and water network percolation for these membranes over Nafion. These results, along with similar findings from our recent study of perfluoro-sulfonyl imide membranes carrying stronger superacids than the sulfonic acid of Nafion, suggest that there is no strong correlation between the acidity of the functional groups and the dynamics of water and hydronium ions in hydrated polymer electrolyte membranes with similar fluorocarbon backbones and side chains.

Original languageEnglish
Pages (from-to)2959-2969
Number of pages11
JournalJournal of Physical Chemistry B
Volume115
Issue number12
DOIs
Publication statusPublished - Mar 31 2011

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Phosphinic Acids
hydronium ions
membranes
Membranes
acids
Acids
Acidity
Water
acidity
Sulfonic Acids
water
sulfonic acid
simulation
Hydration
Functional groups
hydration
Imides
Ions
Fluorocarbons
fluorocarbons

ASJC Scopus subject areas

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

Cite this

Atomistic simulations of perfluoro phosphonic and phosphinic acid membranes and comparisons to Nafion. / Idupulapati, Nagesh; Devanathan, Ram; Dupuis, Michel.

In: Journal of Physical Chemistry B, Vol. 115, No. 12, 31.03.2011, p. 2959-2969.

Research output: Contribution to journalArticle

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