Direct Simulations of Coupled Transport and Reaction on Nano-Scale X-Ray Computed Tomography Images of Platinum Group Metal-Free Catalyst Cathodes

Ogawa, S.; Komini Babu, S.; Chung, H. T.; Zelenay, P.; Litster, S.

doi:10.1149/07514.0139ecst

Title: Direct Simulations of Coupled Transport and Reaction on Nano-Scale X-Ray Computed Tomography Images of Platinum Group Metal-Free Catalyst Cathodes

Abstract

The nano/micro-scale geometry of polymer electrolyte fuel cell (PEFC) catalyst layers critically affects cell performance. The small length scales and complex structure of these composite layers make it challenging to analyze cell performance and physics at the particle scale by experiment. We present a computational method to simulate transport and chemical reaction phenomena at the pore/particle-scale and apply it to a PEFC cathode with platinum group metal free (PGM-free) catalyst. Here, we numerically solve the governing equations for the physics with heterogeneous oxygen diffusion coefficient and proton conductivity evaluated using the actual electrode structure and ionomer distribution obtained using nano-scale resolution X-ray computed tomography (nano-CT). Using this approach, the oxygen concentration and electrolyte potential distributions imposed by the oxygen reduction reaction are solved and the impact of the catalyst layer structure on performance is evaluated.

Authors:

Ogawa, S. ^[1]; Komini Babu, S. ^[1]; Chung, H. T. ^[2]; Zelenay, P. ^[2]; Litster, S. ^[1]

Carnegie Mellon Univ., Pittsburgh, PA (United States). Dept. of Mechanical Engineering
Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Materials Physics and Applications Division

Publication Date:: Mon Aug 22 00:00:00 EDT 2016

Research Org.:: Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

Sponsoring Org.:: USDOE Office of Energy Efficiency and Renewable Energy (EERE). Fuel Cell Technologies Program (EE-3F)

OSTI Identifier:: 1392880

Report Number(s):: LA-UR-17-24484
Journal ID: ISSN 1938-6737

Grant/Contract Number:: AC52-06NA25396

Resource Type:: Accepted Manuscript

Journal Name:: ECS Transactions (Online)

Additional Journal Information:: Journal Name: ECS Transactions (Online); Journal Volume: 75; Journal Issue: 14; Journal ID: ISSN 1938-6737

Publisher:: Electrochemical Society

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE; Energy Sciences

Citation Formats


                    Ogawa, S., Komini Babu, S., Chung, H. T., Zelenay, P., and Litster, S. Direct Simulations of Coupled Transport and Reaction on Nano-Scale X-Ray Computed Tomography Images of Platinum Group Metal-Free Catalyst Cathodes.  United States: N. p., 2016. 
Web.  doi:10.1149/07514.0139ecst.

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                    Ogawa, S., Komini Babu, S., Chung, H. T., Zelenay, P., & Litster, S. Direct Simulations of Coupled Transport and Reaction on Nano-Scale X-Ray Computed Tomography Images of Platinum Group Metal-Free Catalyst Cathodes.  United States.  https://doi.org/10.1149/07514.0139ecst

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                    Ogawa, S., Komini Babu, S., Chung, H. T., Zelenay, P., and Litster, S. Mon .  
"Direct Simulations of Coupled Transport and Reaction on Nano-Scale X-Ray Computed Tomography Images of Platinum Group Metal-Free Catalyst Cathodes".  United States.  https://doi.org/10.1149/07514.0139ecst.  https://www.osti.gov/servlets/purl/1392880.

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@article{osti_1392880,

  title        = {Direct Simulations of Coupled Transport and Reaction on Nano-Scale X-Ray Computed Tomography Images of Platinum Group Metal-Free Catalyst Cathodes},

  author       = {Ogawa, S. and Komini Babu, S. and Chung, H. T. and Zelenay, P. and Litster, S.},

  abstractNote = {The nano/micro-scale geometry of polymer electrolyte fuel cell (PEFC) catalyst layers critically affects cell performance. The small length scales and complex structure of these composite layers make it challenging to analyze cell performance and physics at the particle scale by experiment. We present a computational method to simulate transport and chemical reaction phenomena at the pore/particle-scale and apply it to a PEFC cathode with platinum group metal free (PGM-free) catalyst. Here, we numerically solve the governing equations for the physics with heterogeneous oxygen diffusion coefficient and proton conductivity evaluated using the actual electrode structure and ionomer distribution obtained using nano-scale resolution X-ray computed tomography (nano-CT). Using this approach, the oxygen concentration and electrolyte potential distributions imposed by the oxygen reduction reaction are solved and the impact of the catalyst layer structure on performance is evaluated.},

  doi          = {10.1149/07514.0139ecst},

  journal      = {ECS Transactions (Online)},

  number       = 14,

  volume       = 75,

  place        = {United States},

  year         = {Mon Aug 22 00:00:00 EDT 2016},

  month        = {Mon Aug 22 00:00:00 EDT 2016}

}

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Works referencing / citing this record:

Progress in the Development of Fe‐Based PGM‐Free Electrocatalysts for the Oxygen Reduction Reaction
journal, December 2018

Martinez, Ulises; Komini Babu, Siddharth; Holby, Edward F.
Advanced Materials, Vol. 31, Issue 31
DOI: 10.1002/adma.201806545

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Title: Direct Simulations of Coupled Transport and Reaction on Nano-Scale X-Ray Computed Tomography Images of Platinum Group Metal-Free Catalyst Cathodes

Abstract

Citation Formats

Progress in the Development of Fe‐Based PGM‐Free Electrocatalysts for the Oxygen Reduction Reaction journal, December 2018

Progress in the Development of Fe‐Based PGM‐Free Electrocatalysts for the Oxygen Reduction Reaction
journal, December 2018