Electrocatalysis at solid-water interface is central to many technologies addressing energy and environmental challenges. However, the reaction kinetics at atomic level is not well understood and difficult to simulate due to the complexity of the electrochemical interface. Here I will present an advanced model (and its implementation to first-principles code), which accurately and efficiently simulates the realistic electrochemical interface, particularly the reaction activation energies.[1,2,3] I will also show the application of this model to understand the electrocatalysis of single metal atoms embedded in nitrogen doped graphene (M-X-C), including : (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]

Reaction kinetics at electrochemical interface: Insights from first principles

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ACS Spring 2023

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