Challenges Associated to the Multi-Scale Modeling of Fuel Electro-Oxidation for Fuel Cell Applications

  • King-Ki Fung
  • Purnima Kharidehal
  • Daniela S. MainardiEmail author
Part of the Challenges and Advances in Computational Chemistry and Physics book series (COCH, volume 16)


The high-cost of materials and efficiency limitations of chemical fuel cells is a topic of primary concern. Industries are currently focusing on proton-exchange membrane (PEM) fuel cells engineering and design for improved performance, durability, and reduced cost. This situation has led to an urgent need for understanding, predicting, and optimizing the various transport and electrochemical processes that occur in PEM fuel cells, where modeling plays a key role. Challenges associated to a multi-scale modeling approach to model fuel electro-oxidation in PEM and bio fuel cells are discussed here. A combination of tools involving Density Functional Theory, Transition State Theory, Molecular Mechanics and Kinetic Monte Carlo are combined in order to model fuel electro-oxidation. Information regarding energy barriers and pre-exponential factors needed to determine reaction rates are obtained from Density Functional Theory and Transition State Theory respectively. These microscopic reaction rates are then provided as inputs in a Kinetic Monte Carlo approach, and the fuel oxidation process is modeled on a 2-D reactive surface representing the catalyst.


Catalyst Enzyme Fuel cell Fuel oxidation Modeling Platinum 


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Copyright information

© Springer Science+Business Media Dordrecht 2014

Authors and Affiliations

  • King-Ki Fung
    • 1
  • Purnima Kharidehal
    • 1
  • Daniela S. Mainardi
    • 1
    Email author
  1. 1.Chemical Engineering Program, Institute for MicromanufacturingLouisiana Tech UniversityRustonUSA

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