(39d) An Introduction to Combining Electroanalysis with Microkinetic Modeling

Microkinetic modeling is a powerful, yet underutilized technique in much of the electrochemistry community. Furthermore, advances in high-level programming languages and commercial solvers have made MKM extremely accessible to experimentalists with little computational training. In this tutorial session, I will describe how to formulate an electrochemical reaction network and use electroanalysis simulations to extract mechanistic data from experiments. Formulating equilibrium constants based on thermodynamic adsorption energies yields predictions that can bridge molecular simulations to experiment. The talk will build on concepts familiar to undergraduate chemical engineers who have taken a reaction engineering course but who may be newcomers to electrochemistry, catalysis, and surface science. Examples will be drawn from hydrogen and oxygen electrocatalysis as well as non-aqueous battery interfaces.