P. Sreekumar et al., MONTE-CARLO AND CELLULAR-AUTOMATA MODELING OF CO OXIDATION ON A CATALYTIC SURFACE INCLUDING THE ELEY-RIDEAL STEP AND CO DIFFUSION, Industrial & engineering chemistry research, 37(6), 1998, pp. 2188-2192
We present the results of cellular automaton and Monte Carlo simulatio
ns for the case of CO oxidation on a catalytic surface with simultaneo
us adsorption, reaction, and diffusion, including the Eley-Rideal step
in the reaction mechanism. The results show that the carbon monoxide
diffusion on the catalytic surface does not alter the qualitative natu
re of phase transitions. Also for any given adsorption to diffusion ra
tio the cellular automaton predicts slightly lower values of the phase
transition point. The automaton has considerable speed advantage and
corroborates the Monte Carlo simulation results.