Article ID Journal Published Year Pages File Type
1298009 Solid State Ionics 2008 9 Pages PDF
Abstract

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 (PO2), external applied bias voltage (Vext), temperature (T), dopant concentration (mol% Y2O3), relative permittivity (εr) 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.

Related Topics
Physical Sciences and Engineering Chemistry Electrochemistry
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