Influence of hollow site adsorption in a model for the catalytic CO+O2 and CO+NO reaction Original Research Article

We introduced a simple geometric extension for lattice gas models of surface reactions and applied it to the CO+1/2 O2 and CO+NO reaction. In this extension, the adsorption into hollow sites was considered in addition to the adsorption on top sites. This resulted in the removal of the unrealistic oxygen poisoned state in the simulation of the catalytic CO oxidation. CO was then able to penetrate a dense adsorbate layer of O in correspondence with the experiment.