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Self-consistent-field Electrochemistry
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DOI：10.1149/1.3570086.png)
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Abstract
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Two self-consistent-field Kinetic Monte Carlo (KMC) models are developed to simulate the operating cathode and anode of 9 mol% Yttria Stabilized Zirconia (YSZ) solid oxide fuel cells (SOFCs) using a database of elementary reaction rates obtained from experimental and first-principles rates. The rates are used in the unit cells of two asymmetrical YSZ lattices for the cathode and anode. KMC then gives the current-voltage (I-V) characteristics of this sequential set of elementary chemical reactions. The resistance of a single electrolyte lattice layer added to either simulation cell is extracted by Taylor-series interpolation of the I-V curves for simulation cells of different thickness. Its conductivity is obtained from this resistance using the cross-sectional area of the simulation cells. These conductivities are compared to experiment and a statistically independent model of this set of chemical reactions.
Keywords:
MONTE-CARLO-SIMULATION
FUEL-CELL ELECTROLYTE
OXYGEN
ADSORPTION
KINETICS
SYSTEM
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