Abstract
Over the last years, kinetic Monte Carlo (kMC) modeling has emerged as a powerful technique to simulate electrochemical interfaces for energy applications. This technique, based on the principles of statistical mechanics, allows simulating the dynamics of complex systems with discrete (atomistic) resolution. In this article, we describe the concepts behind this technique, and we illustrate its application in particular in the contexts of polymer electrolyte membrane fuel cells and of lithium-oxygen batteries. We also discuss practical integration of the kMC technique within multiscale simulation frameworks and allowing the prediction of electrochemical observables from physicochemical mechanisms. \textcopyright 2018 Elsevier Inc. All rights reserved.