Abstract
This study examined the potential of using Fe-C44 and Fe-Si44 to catalyze the reaction steps in the oxygen reduction reaction (ORR) in an acidic environment based on theoretical models. The formation energy and adoption energy values of Fe-C44 and Fe-Si44 were calculated by using the B3LYP/cc-pVQZ method. The capacities of Fe-C44 and Fe-Si44 to adsorb O, OH, OOH, O2, and H2O species were examined, and the results showed that H2O was readily desorbed from Fe-C44 and Fe-Si44. The acceptable mechanisms for ORR on Fe-C44 and Fe-Si44 were determined from thermodynamic viewpoints. The activation barrier energy (Eactivation) and reaction Gibbs free energy (ΔGreaction) in all ORR reaction steps via possible mechanisms on Fe-C44 and Fe-Si44 were examined in an acidic environment, and the results showed that the over-potentials of the ORR reaction steps were lower on Fe-C44 and Fe-Si44 than platinum catalysts.
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