Mechanisms of oxygen reduction reactions for carbon alloy catalysts via first principles molecular dynamics

Ikeda, Takashi; Hou, Z.*; Chai, G.-L.*; Terakura, Kiyoyuki*

Carbon alloy catalysts (CACs) are one of promising candidates for platinum-substitute cathode catalysts for polymer electrolyte fuel cells. We have investigated possible mechanisms of oxygen reduction reactions (ORRs) for CACs via first-principles-based molecular dynamics simulations. In this contribution, we review possible ORRs at likely catalytic sites of CACs suggested from our simulations.