Oxygen reduction reaction on nitrogen-doped graphene nanoribbons: A density functional theory study

Based on density functional theory, use of nitrogen-doped graphene nanoribbons as novel electrocatalysts for oxygen reduction reaction (ORR) was investigated. Adsorption of O-2 was found to depend on the structure of nitrogen-doped graphene nanoribbons. Compared to nitrogen-doped armchair graphene nanoribbons, graphitic-type nitrogen-doped zigzag graphene nanoribbons could stably capture O-2 and efficiently catalyze ORR. ORR on graphitic-type nitrogen-doped zigzag graphene nanoribbons exhibited a four-electron reduction process with the formation of second H2O molecule as the rate-determining step. These results would help to understand the origin and nature of ORR catalytic activity on nitrogen-doped carbon materials. (C) 2016 Elsevier B.V. All rights reserved.