Stochastic microstructure reconstruction and direct numerical simulation of the PEFC catalyst layer

Partha P. Mukherjee, Chao-yang Wang

Research output: Contribution to journalArticle

127 Citations (Scopus)

Abstract

A direct numerical simulation (DNS) model of species and charge transport in the cathode catalyst layer of a polymer electrolyte fuel cell has been developed. The 3D porous microstructure of the catalyst layer has been reconstructed based on a stochastic technique using the low-order statistical information (porosity, two-point correlation function) as obtained from 2D transmission electron microscopy (TEM) micrographs of a real catalyst layer. In this microscopically complex structure, the DNS model solves point-wise accurate conservation equations, thereby obtaining a pore-scale description of concentration and potential fields. DNS predictions are further compared with the one-dimensional macrohomogeneous results to establish appropriate correlations for effective transport properties as input into macroscopic computational fuel cell models. Finally, the utility of the stochastic reconstruction technique coupled with the DNS model is demonstrated through addressing the influence of microstructural inhomogeneity on the fuel cell performance.

Original languageEnglish (US)
JournalJournal of the Electrochemical Society
Volume153
Issue number5
DOIs
StatePublished - Apr 17 2006

Fingerprint

Direct numerical simulation
direct numerical simulation
fuel cells
Fuel cells
catalysts
microstructure
Microstructure
Catalysts
porosity
conservation equations
potential fields
Transport properties
Electrolytes
Charge transfer
Conservation
Polymers
inhomogeneity
Cathodes
Porosity
transport properties

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Renewable Energy, Sustainability and the Environment
  • Surfaces, Coatings and Films
  • Electrochemistry
  • Materials Chemistry

Cite this

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abstract = "A direct numerical simulation (DNS) model of species and charge transport in the cathode catalyst layer of a polymer electrolyte fuel cell has been developed. The 3D porous microstructure of the catalyst layer has been reconstructed based on a stochastic technique using the low-order statistical information (porosity, two-point correlation function) as obtained from 2D transmission electron microscopy (TEM) micrographs of a real catalyst layer. In this microscopically complex structure, the DNS model solves point-wise accurate conservation equations, thereby obtaining a pore-scale description of concentration and potential fields. DNS predictions are further compared with the one-dimensional macrohomogeneous results to establish appropriate correlations for effective transport properties as input into macroscopic computational fuel cell models. Finally, the utility of the stochastic reconstruction technique coupled with the DNS model is demonstrated through addressing the influence of microstructural inhomogeneity on the fuel cell performance.",
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Stochastic microstructure reconstruction and direct numerical simulation of the PEFC catalyst layer. / Mukherjee, Partha P.; Wang, Chao-yang.

In: Journal of the Electrochemical Society, Vol. 153, No. 5, 17.04.2006.

Research output: Contribution to journalArticle

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