Kinetic phase transitions in a surface reaction model with local interactions

The steady-state properties of the CO oxidation on a catalyst surface are investigated by Monte Carlo simulations. We extend the irreversible model of Ziff, Gulari, and Barshad [Phys. Rev. Lett. 56, 2553 (1986)] by means of adsorption probabilities depending on the instantaneous local coverages. We...

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Bibliographic Details
Published in:The Journal of chemical physics 1991, Vol.94 (1), p.777-780
Main Authors: BAGNOLI, F, SENTE, B, DUMONT, M, DAGONNIER, R
Format: Article
Language:English
Subjects:
Chemistry
Exact sciences and technology
General and physical chemistry
Theory of reactions, general kinetics. Catalysis. Nomenclature, chemical documentation, computer chemistry
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Summary:The steady-state properties of the CO oxidation on a catalyst surface are investigated by Monte Carlo simulations. We extend the irreversible model of Ziff, Gulari, and Barshad [Phys. Rev. Lett. 56, 2553 (1986)] by means of adsorption probabilities depending on the instantaneous local coverages. We almost follow Kaukonen and Nieminen [J. Chem. Phys. 91, 4380 (1989)] simulation procedure. It results in a qualitative change in the original phase diagram with, especially, the vanishing of the second order phase transition of the adsorbate. We also show how the addition of the diffusion of CO in our simulations shifts the transition points obtained so far.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.460346