First-principles molecular dynamics simulation of O2 reduction on nitrogen-doped carbon

Density-functional calculations were performed to examine oxygen reduction reactions (ORRs) on N-doped graphene sheets. We found that O2 adsorption becomes energetically favorable as the number of N around a Cdouble bond; length as m-dashC bond increases. Pathways for both 4e− and 2e− reductions were identified. The possibility of O poisoning was suggested after calculating the reversible potential of each reduction step.