1. Fuel Cell Modeling Daniela Mainardi Associate Professor Chemical Engineering and Nanosystems Engineering LOUISIANA TECH UNIVERSITY 11/05/2009

2. 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

3. Questions to be Addressed… Emphasis on understanding the performance of current materials, and designing new materials (catalysts, membranes) to predict functionality and behavior under specified working conditions. When Modeling Fuel Cells… 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?

4. Molecular modeling is concerned with the ways molecules behave and interact with each other in order to understand their physical and chemical properties What is Molecular Modeling?

5. Accomplishments to Date NSF-CAREER AWARD: Work on enzymatic catalysts for fuel cells. Outreach involving K-12 students and teachers around North Louisiana. DoE GRANT: Work on hydrogen storage materials for on-board fuel cell applications.

6. 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.