A PHENOMENOLOGICAL MONTE CARLO SIMULATION OF A TWO-STEP DIMER/MONOMER SURFACE REACTION

L. Krim (), A. Bouferguene (), P. E. Hoggan () and D. Hammoutene ()
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L. Krim: Laboratoire de Thermodynamique et Modélisation Moléculaire, USTHB BP 32, El Alia 16111, Bab Ezouar, Algeria
A. Bouferguene: Campus Saint Jean, University of Alberta, 8406-91 Street Edmonton, Alberta, T6C 4G9, Canada
P. E. Hoggan: LASMEA, CNRS, Université Blaise Pascal, BP 80026, 63170, Aubière, France
D. Hammoutene: Laboratoire de Thermodynamique et Modélisation Moléculaire, USTHB BP 32, El Alia 16111, Bab Ezouar, Algeria

International Journal of Modern Physics C (IJMPC), 2011, vol. 22, issue 10, 1063-1079

Abstract: In the past few years stochastic models have been extensively used to describe the adsorption and reaction of molecules on metallic surfaces. One such model was due to Ziff, Gulari and Barshad (ZGB) which despite its simplicity was able to capture some important features of surface reactions such as steady state, phase transition and surface poisoning. However, in all the contributions that used the ZGB model the reactants were assumed to occupy similar sites on the metallic surface. The intent of this contribution is to investigate a more complicated two-step monomer/dimer model reaction of the formA2+ B → (AB)ads+ B → A2Bin which the reacting species adsorb on distinct sites on the metallic surface, e.g. four-fold hollow- and bridge-bonding. In this context, it was found that the lack of correlation between surface concentrations leads to a dramatic breakdown of the site approximation which did not occur when only equivalent surface sites are used.

Keywords: Ziff–Gulari–Barshad model; site approximation; mean-field theory; surface reaction; distinct adsorption sites; 11.25.Hf; 123.1K (search for similar items in EconPapers)
Date: 2011
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DOI: 10.1142/S0129183111016762

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