Solid State Ionics, Vol.179, No.33-34, 1912-1920, 2008
Kinetic Monte Carlo simulation of the Yttria Stabilized Zirconia (YSZ) fuel cell cathode
A Kinetic Monte Carlo (KMC) model is developed to simulate non-symmetrically the cathode side of a Yttria Stabilized Zirconia (YSZ) fuel cell, in order to translate experimental, and ultimately theoretical rates into an atomistic model of the cathode. The KMC model consists of a set of several electrochemical reaction rates, adopted from experiments and first-principles calculations. The KMC simulations are used to model these simultaneously occurring events, to determine potential limitations in cathode/YSZ performance. The focus of this work is ionic current density (J), studied as a function of various physical parameters: oxygen partial pressure (P-O2), external applied bias voltage (V-ext), temperature (T), dopant concentration (mol% Y2O3), relative permittivity (c(r)) of YSZ. and geometrical features of the YSZ electrolyte. This simple model can be used as a baseline to translate elementary chemical reaction rates into atomistic simulations of working solid oxide fuel cell cathodes, pertinent to the complete set of experimental operating conditions. (C) 2008 Elsevier B.V. All rights reserved.