Carbon alloy catalysts; Active sites for oxygen reduction reaction

Ikeda, Takashi; Boero, M.*; Huang, S.-F.*; Terakura, Kiyoyuki*; Oshima, Masaharu*; Ozaki, Junichi*

Nitrogen-doped carbon-based catalysts are attracting a renovated interest as potential Pt-free electrode catalysts for polymer electrolyte fuel cell. In this computational study, we inspect possible oxygen adsorption and reduction processes on various models for the exposed edges of these catalysts. The dynamics of an O molecule solvated in water, mimicking the cathode environment, shows that O adsorption depends on the morphology and atomic structure of the system. We show that carbon alloys with N dopants at specific sites can exhibit a metal-free catalytic activity.