Development of oxygen reduction reaction catalysts for proton-exchange membrane fuel cell

Abstract

Fuel cell electric vehicles (FCEVs) have been developed for renewable energy system and for reducing greenhouse has emission. The sluggish kinetics oxygen reduction reaction (ORR) at the cathode of polymer electrolyte membrane fuel cells (PEMFCs) has been identified as the main bottleneck for this application. In this thesis, we designed an ORR catalyst through first-principles high-throughput screening. We investigated physical and chemical properties of the candidate including the reaction mechanism on this material surface. We also performed the detailed reaction mechanistic study under electrochemical environment using grand canonical calculations. We believe this study can give an insight to develop better ORR catalysts for commercializing FCEVs.