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We present kinetic Monte Carlo simulations exploring the nonequilibrium phasediagram of a modified Ziff-Gulari-Barshad (ZGB) dynamic lattice-gas model forthe catalytic oxidation of carbon monoxide (CO) on a surface. The modifiedmodel includes the simultaneous presence of contaminants in the gas phase, COdesorption, CO diffusion, and strong repulsion between adsorbed oxygen (O)atoms; all of which have been observed in experimental systems. We find thatthe strong O-O repulsion produces higher reaction rates, albeit in a reducedreactive pressure window. In systems with impurities, the CO$_2$ productionrate is greatly reduced, but this effect is mitigated by CO desorption anddiffusion. CO desorption has the effect of widening the reactive pressurewindow, while CO diffusion has the effect of increasing the reaction rate. Insome parameter regimes the presence of impurities destroys the discontinuoustransition between the reactive and high CO coverage phases.

A model for the catalytic oxidation of CO that includes CO desorption and diffusion, O repulsion, and impurities in the gas phase