Kinetic Monte Carlo Simulation of Electrochemical Systems

The kinetic Monte Carlo (KMC) method has found applications in several broad areas of science and engineering, with many modeling studies of surface deposition processes, heterogeneous catalysis, and now in electrochemical systems. One of the fundamental challenges in applying KMC to electrochemical systems is the treatment of charges, including the calculation of dynamic electric fields, which affect the motion of ions in a system. At an interface between a metal and semiconductor, electrons can spill over from the metal to the semiconductor forming a Schottky barrier. Certain applications of KMC simulations include Li-ion batteries, solid electrolyte interphase (SEI) passive layer formation, electrochemical dealloying and solid oxide fuel cells. Solid oxide fuel cells are promising electrochemical devices that can achieve high fuel conversion efficiencies with minimal greenhouse gas emissions, and they can operate on a wide range of fuel sources to generate electrical power.