Chemistry Letters, Vol.38, No.4, 342-343, 2009
A Cluster Model DFT Study for Oxygen Reduction Reactions
The equilibrium (reversible) potential for oxygen reduction reaction (ORR) on Pt electrodes was evaluated using small cluster models and DFT calculations. For the five elementary reactions, O-2 -> OOH, OOH -> O + H2O2 OOH -> HOOH, 0 -> OH, and OH -> H2O, the estimated equilibrium potentials were 0.41, 1.99, -0.35, 1.36, and -0.01 V. Comparing to the standard electrode potential for 02 reduction, 1.23 V, the OOH and H2O formations contribute to the overpotential, and HOOH formation does not prevail.