Molecular simulation of proton conductivity in nafion membrane contaminated with ferrous ion

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

4 Citations (Scopus)

Abstract

We have performed a numerical analysis of the effect of ferrous ion contamination on proton transport property and nanostructure of solvent molecules in hydrated Nafion using molecular dynamics simulation. In the case of hydration level 3, our results suggest that ferrous ion contamination has an influence of either enhancing or inhibiting of proton transport depending on the amount of contaminated ferrous ions. The ferrous ion has two coordinate sulfonate groups. Structural changes of Nafion membrane were observed with increasing contaminated ferrous ions. In the case of hydration level 9, the correlation between the trend of diffusion coefficient of hydronium ions and the results of structural analysis was not observed. In the case of large amount contaminated condition, the number of coordinated ferrous ions around sulfonate groups was saturated and the majority of contaminated ferrous ions does not exist in first solvation shell.

Original languageEnglish
Title of host publicationPolymer Electrolyte Fuel Cells 15, PEFC 15
EditorsH. A. Gasteiger, V. K. Ramani, J. M. Fenton, T. J. Schmidt, D. J. Jones, K. E. Ayers, K. A. Perry, T. F. Fuller, B. S. Pivovar, K. Shinohara, F. N. Buchi, R. A. Mantz, C. Coutanceau, P. Strasser, A. Z. Weber, K. Swider-Lyons, H. Uchida, M. Edmundson, S. Mitsushima, S. R. Narayanan
PublisherElectrochemical Society Inc.
Pages579-586
Number of pages8
Edition17
ISBN (Electronic)9781607685395
DOIs
Publication statusPublished - 2015 Jan 1
EventSymposium on Polymer Electrolyte Fuel Cells 15, PEFC 2015 - 228th ECS Meeting - Phoenix, United States
Duration: 2015 Oct 112015 Oct 15

Publication series

NameECS Transactions
Number17
Volume69
ISSN (Print)1938-5862
ISSN (Electronic)1938-6737

Other

OtherSymposium on Polymer Electrolyte Fuel Cells 15, PEFC 2015 - 228th ECS Meeting
CountryUnited States
CityPhoenix
Period15/10/1115/10/15

ASJC Scopus subject areas

  • Engineering(all)

Fingerprint Dive into the research topics of 'Molecular simulation of proton conductivity in nafion membrane contaminated with ferrous ion'. Together they form a unique fingerprint.

Cite this