Abstract
Theoretical calculations at the revPBE0-D3(PCM)/def2-TZVP level were performed to investigate the mechanism of the oxygen reduction reaction (ORR) on the FeN4-doped NCMs (graphene, single-walled (6,6)-armchair and (12,0)-zigzag carbon nanotubes) as catalysts. The effect of the support and relative orientation of FeN4 fragment in the catalyst structure on the ORR activity and stability of the differently adsorbed successive intermediates (O2*, HO2*, O*, HO*, H2O2*, H2O*) is discussed. Special attention is given to the possible poisoning effect of CO. The relative catalytic activity of the metal center and the adjacent C2 site of the carbon support are analyzed depending on the structure of the support. The metal catalytic center on the armchair nanotube and graphene supports is prone to deactivation by poisoning with CO, whereas in the zigzag nanotube supported catalyst the metal center is tolerant to CO. The four-electron mechanism of ORR is shown to be preferable over the two-electron mechanism in both acidic and alkaline media, both on the metal and C2 centers.
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