A MONTE-CARLO SIMULATION OF THE CO-REACTION INVOLVING MOLECULAR NO ADSORPTION AND SEVERAL REACTION PATHS(NO SURFACE)

In this paper, a simple lattice gas model for the catalytic CO+NO reac tion is studied that takes molecularly adsorbed NO into account. The a pproaches are Monte Carlo simulations and a model involving a stochast ic cluster approximation. We take into consideration the diffusion and desorption of CO and NO and the possibility of three distinct reactio n pathways leading to the reaction products CO2, N-2, and N2O. The squ are and triangular lattices are used to model the surface of an ideal catalyst. In this model, the desorption of CO and NO is a necessary co ndition for the simulation to remain in a reactive state. (C) 1998 Els evier Science B.V. All rights reserved.