(427c) Atomistic Simulations of Reaction Kinetics at Electrochemical Interface

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 kinetic information (e.g. activation energy) at atomic scale, 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 carbon dioxide 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.

[1] X. Zhao, Y. Liu*, 2021, JACS, DOI: 10.1021/jacs.1c02186

[2] X. Zhao, Y. Liu*, J. Am. Chem. Soc. 2020, DOI: 10.1021/jacs.9b13872

[3] D. Kim, J. Shi, Y. Liu*, J. Am. Chem. Soc. 2018, DOI: 10.1021/jacs.8b03002