Single metal atoms embedded in nitrogen doped graphene (M-N-C) has attracted wide interest as electrocatalysts for various reactions. Although there have been many studies on the thermodynamic mechanisms (mostly based on computational hydrogen electrode model or its variants/derivations), the kinetic mechanisms are less understood partly due to the complexity of simulating reaction kinetics at electrochemistry interface. Using an advanced model developed recently in my group,[1,2,3] I will show its application to understand: (1) the active site structure in Ni-N-C for CO2 reduction;[4] (2) the origin of high H2O2 selectivity of Co-N-C for oxygen reduction; [2] and (3) the kinetic mechanism of Fe-N-C for 4e oxygen reduction; and if time permits, (4) dynamic stability of Cu-N-C under working conditions. [5]

Kinetic mechanisms of M-N-C electrocatalysts

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