Abstract
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.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
