Molecular dynamics study of oxygen diffusivity in catalyst layer

M. Nakauchi, T. Mabuchi, Y. Yoshimoto, T. Kaneko, I. Kinefuchi, H. Takeuchi, T. Tokumasu

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

Abstract

Molecular dynamics (MD) simulations have been performed to investigate the oxygen diffusivity incorporating surface diffusion on the ionomer surface in catalyst layer (CL). Oxygen diffusion phenomena in slit pore composed of the ionomer film modeled as a nanopore in CL was analyzed. The residence time of oxygen molecules on the ionomer film increases as the water content increases. The relationship between the residence time and surface distance suggests the directivity of the motion of oxygen molecules on the surface. The probability density functions (PDFs) of the surface distance show the forward motion of oxygen molecules on the surface with increasing the water content. This result indicates that the Knudsen diffusion incorporating the surface diffusion is necessary to consider for an accurate analysis of oxygen diffusion in CL.

Original languageEnglish
Title of host publicationPolymer Electrolyte Fuel Cells and Electrolyzers 19, PEFC and E 19
EditorsK. Swider-Lyons, H. Uchida, F. Buechi, W. E. Mustain, B. S. Pivovar, P. N. Pintauro, A. Z. Weber, D. Jones, H. Gasteiger, C. A. Rice, P. Strasser, E. Kjeang, K. Shinohara, S. Mitsushima, Y.-T. Kim, T. J. Schmidt, J. M. Fenton, R. A. Mantz, B. Lakshmanan, H. Xu
PublisherElectrochemical Society Inc.
Pages23-28
Number of pages6
Edition8
ISBN (Electronic)9781607685395
DOIs
Publication statusPublished - 2019 Jan 1
EventSymposium on Polymer Electrolyte Fuel Cells and Electrolyzers 19, PEFC and E 2019 - 236th ECS Meeting - Atlanta, United States
Duration: 2019 Oct 132019 Oct 17

Publication series

NameECS Transactions
Number8
Volume92
ISSN (Print)1938-6737
ISSN (Electronic)1938-5862

Conference

ConferenceSymposium on Polymer Electrolyte Fuel Cells and Electrolyzers 19, PEFC and E 2019 - 236th ECS Meeting
CountryUnited States
CityAtlanta
Period19/10/1319/10/17

ASJC Scopus subject areas

  • Engineering(all)

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    Nakauchi, M., Mabuchi, T., Yoshimoto, Y., Kaneko, T., Kinefuchi, I., Takeuchi, H., & Tokumasu, T. (2019). Molecular dynamics study of oxygen diffusivity in catalyst layer. In K. Swider-Lyons, H. Uchida, F. Buechi, W. E. Mustain, B. S. Pivovar, P. N. Pintauro, A. Z. Weber, D. Jones, H. Gasteiger, C. A. Rice, P. Strasser, E. Kjeang, K. Shinohara, S. Mitsushima, Y-T. Kim, T. J. Schmidt, J. M. Fenton, R. A. Mantz, B. Lakshmanan, & H. Xu (Eds.), Polymer Electrolyte Fuel Cells and Electrolyzers 19, PEFC and E 19 (8 ed., pp. 23-28). (ECS Transactions; Vol. 92, No. 8). Electrochemical Society Inc.. https://doi.org/10.1149/09208.0023ecst