1. In this work, the KMC code CARLOS13has been used. It has been applied to several surface science related problems.14-16The Kinetic Monte Carlo approach divides a surface into single adsorption sites, and treats microscopic processes for each site. Furthermore the boundaries are modeled as periodic boundaries, which simulates effectively an infinite surface.
2. Kinetic Monte Carlo Simulations have been carried out for typical conditions. The pressure chosen is pO2= pCO= 650Pa, which yields a pressure ratio Y = 0:5. The microscopic rate constants for adsorption are computed by means of equation (3). The surface adsorption site size for the chosen (100) surface consisting of 128x128 lattices is Asite=9·10−20m2. Computations have been performed for a series of wall temperatures starting at 500K until 2000K in steps of 250K, which represent typical wall temperatures in the discipline of our research.
3. Figure 2. Adsorption isotherms (surface covereage) of a surface after the ZGB Model (7)-(9) and comparison to data obtained using KMC.17mole fractionCO [mol/m3] 0 0.01 0.02 0.03 0.0 -1 started the three cases in III.1 from an already fully covered surface we would have obtained a poisoned state independent of the partial pressure since a reaction partner for the already adsorbed species could not have been adsorbed. The fourth solution of the kinetic equations resembles the first solution with opposite behavior: mass fraction adsorbed CO=mass fraction adsorbed O, mass fraction adsorbed O=mass fraction adsorbed CO.