2022

Melander, Marko M.

Much of atomistic electrochemistry has focused on understanding and predicting thermodynamics at electrochemical interfaces. However, reaction kinetics are paramount for obtaining a complete picture of electrochemistry and electrocatalysis. In this chapter, a generally valid fixed potential rate theory is presented. It is also shown how this theoretical approach can be used for studying proton-coupled electron transfer, proton transfer, and electron transfer kinetics using atomic scale simulations.