Carbon alloy catalysts: Active sites for oxygen reduction reaction

Nitrogen-doped carbon-based catalysts are attracting increased interest as potential Pt-free electrode catalysts for polymer electrolyte fuel cells. 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-2 molecule solvated in water, which mimicks the cathode environment, shows that O-2 adsorption depends on the morphology and the atomic structure of the system. We show that carbon alloys with N dopants at specific sites can exhibit metal-free catalytic activity.