ZGB model with random distribution of inert sites

Gilberto Luiz Hoenicke; Wagner Figueiredo

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ZGB model with random distribution of inert sites

Gilberto Luiz Hoenicke·Wagner Figueiredo

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Abstract

A random distribution of inert sites is introduced in the Ziff-Gulari-Barshad model to study the phase transitions between active and poisoned states. The adsorption of ${\rm CO}$ and ${\rm O_2}$ molecules is not possible at the position of the inert sites. This model is investigated in the site and pair approximations, as well as through Monte Carlo simulations. We determine the mean coverages of the elements as a function of the dilution and show that the continuous transition between the active and O-poisoned state is slightly affected by moderate values of dilution in the pair approximation and in the simulations. On the other hand, from the analysis of the hysteresis curves, the transition between the active and CO-poisoned states changes from first-order to continuous as one increases the concentration of inactive sites. The observed transition in the site and pair approximations is always of first-order nature. We also found the lines of transition and spinodal points as a function of the concentration of inert sites. Finally, the production rate of ${\rm CO_2}$ is calculated as a function of the dilution of sites.

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Gilberto Luiz Hoenicke, Wagner Figueiredo. 2000-08-18. ZGB model with random distribution of inert sites. https://arxiv.org/abs/cond-mat/0008283

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