Proton Transport Mechanism of Perfluorosulfonic Acid Membranes

Savage, John; Tse, Ying-Lung Steve; Voth, Gregory A.

doi:10.1021/jp504714d

Proton Transport Mechanism of Perfluorosulfonic Acid Membranes

Journal Article · Thu Jul 24 04:00:00 EDT 2014 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/jp504714d· OSTI ID:1582233

Savage, John ^[1]; Tse, Ying-Lung Steve ^[2]; Voth, Gregory A. ^[2]

Department of Chemistry, The James Franck Institute, and Computation Institute, The University of Chicago, 5735 South Ellis Avenue, Chicago, Illinois 60637, United States; University of Chicago
Department of Chemistry, The James Franck Institute, and Computation Institute, The University of Chicago, 5735 South Ellis Avenue, Chicago, Illinois 60637, United States

An understanding of proton transport within perfluorosulfonic acid (PFSA) membranes is crucial to improve the efficiency of proton exchange membrane fuel cells. Using reactive molecular dynamics simulations, we have examined proton transport in two PFSA materials, Hyflon and the 3M membrane, at three different hydration levels. The interaction between the sulfonate group of the polymer side chains and the hydrated protons was found to have only a small influence on the proton transport dynamics. Instead, proton swapping between sulfonate groups is the primary transport mechanism for the proton transport within the pore. The larger water clusters and more flexible side chain of the 3M membrane allows for an enhancement of this swapping mechanism compared to Hyflon. Membranes that can enhance this mechanism may result in greater proton conductivity.

Research Organization:: Univ. of Chicago, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Chemical Sciences, Geosciences & Biosciences Division

DOE Contract Number:: SC0005418; AC02-06CH11357

OSTI ID:: 1582233

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 31 Vol. 118; ISSN 1932-7447

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

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