Theoretical insights on the reaction pathways of the oxygen reduction reaction on yttrium doped graphene as a catalyst in fuel cells

Abstract The pyrolyzed transition metal and nitrogen-derived carbon are recently proposed as promising candidates in substituting Pt catalyst for oxygen reduction reaction (ORR) in the fuel cells. In this study, the active sites and reaction pathways for ORR on Y-N 4 doped graphene are investigated theoretically. The ORR elementary reactions could take place within a small region around the Y-N 4 moiety and its adjacent eight carbon atoms. ORR is a four electron process. The kinetically most favorable pathway is the OOH hydrogenation into OH + OH species, in which the formation of the second H 2 O is the rate-determining step with an energy barrier of 1.09 eV. The free energy change is discussed on different electrode potentials.