Electrocatalysis at solid-water interface lies at the center of many technologies to address energy and environment challenges. However, there is a general lack of the kinetic information at the atomic-scale (such as the activation energy and transition state structure), especially for the reaction steps involving electron transfer. One of the major challenges is the lack of computational methods to effectively simulate the electrochemical kinetics at solid-water interface. Here we present a first-principles model, and use it to elucidate the atomistic mechanisms of single metal atom in graphene for CO2 reduction and Oxygen reduction reactions [1,2,3]. This method enables us to explain the puzzling experiments that cannot be explained by conventional models focusing on thermodynamics.

Ab initio simulations of reaction kinetics at electrified solid-water interface

ACS Fall 2021

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