CuN doped graphene as an active electrocatalyst for oxygen reduction reaction in fuel cells: A DFT study.

Based on first-principles DFT calculations, copper-nitrogen embedded graphene (CuN-Gra) is introduced as an efficient electrocatalyst for oxygen reduction reaction (ORR) in fuel cells. The possible reaction mechanisms as well as the corresponding stationary points on potential energy surfaces are studied in acidic media. Our results indicate that dissociation of O over CuN-Gra cannot occur at normal condition due to its large energy barrier.