Fuel Cell Modeling

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Fuel Cell Modeling

• Daniela Mainardi
• Associate Professor
• Chemical Engineering and Nanosystems Engineering
• LOUISIANA TECH UNIVERSITY 11/05/2009

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Summary Statement

• Benefits
• Significant improvement in air quality due to
  reduction in greenhouse gas emissions.
• Potential to be used in a wide variety of
  applications from small to large electronic
  devices.
• Efficiency improvements could lead to
  considerable energy savings.

• Drawbacks
• Slow kinetics of the oxygen electro-reduction on
  metal catalysts limits the power output
• Platinum (expensive and limited) is used as
  catalyst which is easily poisoned with carbon
  monoxide
• High temperatures are needed

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Questions to be Addressed

• How can the oxidation and reduction processes be
  optimized?
• What other (than platinum) options are available
  for catalysts?
• What hydrogen-source compounds can be used as
  fuels?
• Where can the fuel be stored for on-board
  applications?

When Modeling Fuel Cells

• Emphasis on understanding the performance of
  current materials, and designing new materials
  (catalysts, membranes) to predict functionality
  and behavior under specified working conditions.

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What is Molecular Modeling?

• Molecular modeling is concerned with the ways
  molecules behave and interact with each other in
  order to understand their physical and chemical
  properties

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Accomplishments to Date
NSF-CAREER AWARD Work on enzymatic catalysts for
fuel cells.
Outreach involving K-12 students and teachers
around North Louisiana.
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Concluding Remarks

• Molecular modeling is an important tool for
  energy systems research
• With molecular modeling
• Predicted enzyme ability to oxidize a fuel and
  found ways to improve the process in fuel cells,
• Quantified the rates of fuel oxidation,
• Learned from nature for the design of artificial
  catalysts through biomimetics,
• Interpreted and explained experiments,
• Determined the role of dopants in improved
  performance of metal hydrides as hydrogen storage
  materials,
• Explored the stability and structure of hydride
  complexes over time at different working
  conditions.