Microscale transport Phenomena for high performance polymer electrolyte fuel cells

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Further improvement of the performance of polymer electrolyte fuel calls (PEFCs) requires microscopic view of various transport phenomena in the polymer film, catalyst surface, and the gas supply microchannels. This research project focuses on the microscale transport phenomena for the development of high performance PEFCs. Combination of Monte Carlo simulation of polymer molecule structure identification and classical molecular dynamics simulation of ion motion revealed that the molecular structure where higher number of hydrogen bonds is the key for higher ion conductivity membranes, First principle molecular dynamics calculation showed the reaction path of oxygen reaction on the cathode catalyst surface, and the possibility of alloy catalyst that may replace the conventional Pt catalyst is proposed. Conjugate analysis of heat transfer and electrochemical reaction at the gas supply microchannels clearly exhibited how the cell performance can be improved by changing the gas flow, temperature, humidification conditions and other parameters. These results not only propose how to improve PEFC performance, but also exhibited how important these microscopic viewpoint are for R&D of PEFCs.