Monte Carlo Modeling of Interfacial Electrochemistry for Energy Applications

Alejandro Franco (1) , Y. Yin (2)

1 LRCS - Laboratoire réactivité et chimie des solides - UMR CNRS 7314
2 Chinese Acad Sci, Inst Phys, Beijing Natl Lab Condensed Matter Phys, POB 603, Beijing 100190, Peoples R China

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.

Domaines: Matériaux

Alejandro Franco, Y. Yin. Monte Carlo Modeling of Interfacial Electrochemistry for Energy Applications. Elsevier, pp.739--751, 2018, 978-0-12-809894-3 978-0-12-809739-7. ⟨10.1016/B978-0-12-409547-2.13364-5⟩. ⟨hal-03699145⟩