| Abstract: | A simple Monte Carlo model of the CO oxidation on a single-crystal catalyst surface is presented. The simulation model considers the following elementary reaction steps: 1. (1) chemisorption of a CO molecule, its surface migration and possible desorption 2. (2) physisorption of an O2 molecule to a precursor state and its subsequent dissociative chemisorption 3. (3) activated reaction of adsorbed O and CO (the Langmuir - Hinshelwood reaction mechanism), formation of CO2 and its rapid desorption.
The changes in the activation energy of reaction and in the adsorption energy of CO resulting from the interactions between adsorbed species are also considered. The model makes possible to monitor temperature programmed reaction spectra or reaction spectra obtained during changes of the ratio of the partial pressures of CO and O2. The results of simulations for a Pd(111) single-crystal plane are compared with experiment. |
