Kinetic Monte Carlo simulation of incorporation in the yttria stabilized zirconia (YSZ) fuel cell

The electrochemical oxygen reduction reaction (ORR) of the YSZ fuel cell cathode is studied with Kinetic Monte Carlo (KMC) simulations. Under near normal operating conditions, the coupled influences of the underlying elementary chemical steps are studied via sensitivity analysis based on the ionic current density, J. The ionic current is most sensitive to variations in the O 2 - incorporation rate into the YSZ. Consequently, the oxygen segregation-induced strong concentration gradient at the electric double layer near the cathode/YSZ interfaces is suggested to be an important intrinsic material property that has a strong impact on the performance of such electrochemical devices.