Molecular modeling of catalyst layers in PEM fuel cells

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The proposed collaborative project will foster a computer-based approach to design and fabrication of catalyst layers for polymer electrolyte fuel cells. These cells are touted the next generation power sources for automotive applications. They offer highly efficient and environmentally benign generation of electrical energy. Catalyst layers, the electrocatalytically active cell components, are complex composite media. These layers incorporate interpenetrating networks of catalyst/support, polymer electrolyte, and pores to fulfill multifunctional requirements for transport and reaction processes. A variety of physical models have been developed to explore the impact of catalyst layer thickness, composition, microstructure, transport properties, fabrication methods and operating conditions on performance and lifetime. Models elucidate basic principles of operation and they provide diagnostic tools to analyze performance data. However, a modeling-based design strategy, capable of delivering sweeping advances in performance, cost reduction and lifetime, has remained elusive. There is a gap in understanding structure and properties at nano-to-mesoscales, where thus far neither experiment nor computational modeling could provide sufficient spatial resolution and accuracy. In the proposed two-year project, we will undertake a concerted effort to overcome these limitations. The main focus will be on the development of methods and tools in theory and computational modeling. Modeling tools will be evaluated in systematic experiments and their practical utility will be tested through application in fabrication and testing. Direct access to modern modeling capabilities will give the industry partner a competitive edge in design and integration of new catalyst layer materials for their fuel cell technologiess. The project will be an essential step towards establishing a Virtual Materials Design Lab at SFU. It offers excellent training opportunities for students in a rapidly evolving and highly prospective area of research at the intersection of theoretical chemical physics, materials science and applied electrochemistry.