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N-doped Graphene Supported on Metal-iron Carbide as a Catalyst for the Oxygen Reduction Reaction: Density Functional Theory Study.

The development of efficient electrocatalyst for the oxygen reduction reaction (ORR) is essential for the commercialization of fuel cell technologies. Iron carbide encapsulated in N-doped graphene (NG/Fe 3 C) has been recently recognized as a promising ORR catalyst. In this study, the stability and catalytic activity of N-doped graphene supported on metal-iron carbide (NG/M_Fe 3 C) toward ORR are investigated using density functional theory (DFT) calculations. The NG/M_Fe 3 C heterostructure is modeled by substituting Fe atoms in the Fe 3 C substrate near the NG/Fe 3 C interface by metal atoms M (M = Cr - Mn, Co - Zn, Nb - Mo, Ta - W). The calculations show that the introduction of the metal atoms M alters the work function of the overlayer N-doped graphene, which is found to correlate with the binding strength of the ORR intermediates. We find that introducing Ni or Co atoms at the interface improves the ORR activity of the NG/Fe 3 C as well as stabilize the heterostructure. The ORR activity increases as the concentration of Ni or Co atoms near the interface increases, and the stable heterostructure is available in a wide range of substituted concentrations. These results suggest approaches to improve the ORR activity of NG/Fe 3 C catalysts.