Study of Pt/C and Pt–Fe/C catalysts for oxygen reduction in the light of quantum chemistry

The oxygen reduction reaction (orr) on carbon-supported Pt and Pt3Fe alloy has been studied by means of the ab initio and density function theory approaches. A model cluster consisting of substrate carbon atoms, Pt and/or Fe atoms on the three major crystal planes (1 0 0), (1 1 0) and (1 1 1) of Pt and Pt3Fe, was applied to simulate the carbon-supported-catalyst behavior. The anchor effect of iron to platinum on carbon has been confirmed from quantum chemistry. The enhanced catalysis effect of Fe in Pt–Fe ally catalyst on the orr has also been confirmed by the evidence disclosed in analysis of the frontal molecular orbital energy and the change of the OO bond.