ISSN Online: 2377-424X
International Heat Transfer Conference 12
Molecular Simulation Study of Microscale Transport Phenomena in Polymer Electrolyte Fuel Cell
Résumé
Polymer electrolyte fuel cell (PEFC) is one of the most promising energy equipment because of its high power
density and efficiency. However, there are a lot of technical problems to commercialize this technique, and it is demanded to elucidate the critical phenomena for the performance of PEFC. In this study, we performed
molecular simulation study about mass transport phenomena in polymer electrolyte and oxygen reduction reaction on cathode catalyst. For mass transport phenomena in the polymer electrolyte, we constructed a polymer resembling molecular model and performed molecular dynamics simulations. It was succeeded to quantitatively predict experimental facts, and we acquired novel information about molecular scale structure and transport mechanism in the polymer electrolyte. Based on these results, we proposed guiding principles for designing of high conductive electrolytes. We also performed first principles simulation study of oxygen reduction reaction on the cathode catalyst. From the simulation, the oxygen dissociation tendency is critical for the activity of oxygen reduction reaction.