The Phase Transition and Kinetic Characteristics of the CO-N₂O Reaction:Monte Carlo Simulation

The catalytic reaction of CO-N₂O over single crystal has been studied by Monte Carlo simulation.The following simulated results have been obtained:①In the case of no rate-limiting step,no surface diffusion,and no desorption of adsorbed species,only when X_CO =X_N2O can the reaction progress steadily.When CO desorption is introduced,the steady reactive state （SRS） window get to be X_N2O ＜ X_CO ＜10,and when both CO and N₂O desorption are introduced,the SRS window increases furtherly to be 0＜ X_CO ＜1.0.② When N₂O dissociation is chosen as rate-limiting step,the simulated reaction orders are +1.12 in N₂O pressure and -0.84 in CO pressure,which is in good agreement with the experimental results obtained by Belton over Rh（111） single crystal.③ The rate of CO₂ formation changes with time from low to high and then get to the average at SRS,which the rate of N₂ formation changes with time from high to low and then get to the average at SRS.