The effect of inactive impurities on a surface in NO–CO reaction: A Monte Carlo simulation

Abstract: The interaction among the reacting species in the NO–CO reaction on a metal catalytic surface that proceeds according to the Langmuir–Hinshelwood thermal mechanism is studied by means of Monte Carlo simulations. The study of this system is essential for the understanding of the influence of impurities on the catalytic oxidation of NO by CO. It is found that this complex system exhibits irreversible phase transitions between active states with sustained reaction and poisoned states without reaction. The same system has also been investigated by non-thermal (Eley-Rideal) mechanism. Both the phase diagrams of the surface coverage and the steady state production of CO2 and N2 are evaluated as a function of the partial pressures of the reactants in the gas phase. From this study, it is observed that with the increase of impurities, the production rate reduces and the reaction stops at a certain point. Moreover, the first order transition in the phase diagram converts into second order phase transition that is in accordance with the experimental findings. Therefore, the first order phase transition, which is a characteristic of such catalytic reactions, is eliminated. [Copyright &y& Elsevier]