Simple models for heterogeneous catalysis with a poisoning transition

TLDR: In this article, the Eley-Rideal process was used to simulate the catalytic oxidation of carbon monoxide by oxygen, and two-dimensional simulations were used to explore the effects of this process.

Abstract: One‐ and two‐dimensional simulations have been used to explore the effects of the Eley–Rideal process CO+OS→CO2+S on a simple model for the catalytic oxidation of carbon monoxide by oxygen. In this model, CO and O2 are fed to the surface (lattice) to form the adsorbed species COS and 2OS. The addition of CO is assumed to require just one vacant surface site (S), while the adsorption of O2 requires two adjacent (nearest neighbor) sites. The only parameter in this model (YCO) is the relative rate at which the two reactants are fed to the surface. For small values of YCO (YCO Y2), the surface becomes completely covered by COS and the surface is poisoned. In an intermediate range of values of YCO (Y1<YCO<Y2), the surface is partially occupied by OS, COS, and S sites in the steady state regime and reaction can proceed indefinitely. In two dimensions, the main effect of adding the Eley–Rideal process is to remove the ‘‘continuou...