A STOCHASTIC-MODEL AND A MONTE-CARLO SIMULATION FOR THE DESCRIPTION OF CO OXIDATION ON PT/SN ALLOYS

In this paper we study CO oxidation on a catalyst consisting of a Pt/Sn alloy. On this catalyst the reaction can take place at room temperature. We use for the description two basically different methods: Monte Carlo simulations and a theoretical stochastic ansatz. The stochastic ansatz introduced recently [Mai, Kuzovkov, and von Niessen, Physica A 203, 298 (1994)] is a general method for the description of surface reaction systems including mono- and bimolecular steps. Using the Markovian behavior of these systems we formulate this ansatz in terms of master equations. It turns out that the stochastic ansatz can be used as an interesting and advantageous alternative to the standard Monte Carlo simulations. The particles involved in the reaction system have different tendencies toward building structures on the surface. The coverages show a strong dependency, not only on the composition of the gas phase but also on the initial concentration of the reaction promotor OH and the concentration of Pt sites in the catalyst material. The reaction probability does not influence the qualitative trends of the coverages versus the gas phase concentration of CO. © 1995 American Institute of Physics.