Dynamical Monte Carlo simulation of surface atomic recombination

We present a dynamical Monte Carlo model for heterogeneous atomic recombination in terms of the theory developed by Fichthorn and Weinberg (1991 J. Chem. Phys. 95 1090) to simulate a Poisson process. The transient and steady-state solutions for the fractional surface coverage of reversible and irreversible sites, which hold physisorbed and chemisorbed atoms, respectively, are compared with the results from a phenomenological mean field model. The effects of low and high activation energies for desorption are investigated. It is observed that the results from the Monte Carlo simulation are in excellent agreement with those obtained from the phenomenological model in the limit of low occupation of adsorption sites.