Monte Carlo modeling of a simple catalytic reaction mechanism: Comparison with langmuir kinetics

• Published in: Journal of catalysis Vol. 132; no. 2; pp. 302 - 310
• Main Authors: Lutsevich, L.V., Elokhin, V.I., Myshlyavtsev, A.V., Usov, A.G., Yablonskii, G.S.
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier Inc 01.12.1991; Elsevier
• Subjects: 400201 - Chemical & Physicochemical Properties; 540120 - Environment, Atmospheric- Chemicals Monitoring & Transport- (1990-); ADSORPTION; CARBON COMPOUNDS; CARBON MONOXIDE; CARBON OXIDES; CATALYSIS; CATALYSTS; Catalytic reactions; CHALCOGENIDES; CHEMICAL REACTION KINETICS; CHEMICAL REACTIONS; Chemistry; COMPARATIVE EVALUATIONS; DIFFUSION; ENVIRONMENTAL SCIENCES; EQUATIONS; EVALUATION; Exact sciences and technology; General and physical chemistry; INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; KINETIC EQUATIONS; KINETICS; MATHEMATICAL MODELS; MONTE CARLO METHOD; OXIDATION; OXIDES; OXYGEN COMPOUNDS; REACTION KINETICS; SORPTION; SURFACE PROPERTIES; Theory of reactions, general kinetics. Catalysis. Nomenclature, chemical documentation, computer chemistry; Heterogeneous catalysis; Monte Carlo method; Catalytic reaction; Surface reaction; Simulation; Kinetic equation; Theoretical study; Reaction mechanism; Models; Comparative study
• ISSN: 0021-9517; 1090-2694
• DOI: 10.1016/0021-9517(91)90150-3

Using a Monte Carlo simulation technique, we have investigated the model of a simple catalytic reaction (the Langmuir-Hinshelwood mechanism) A + Z → k 1 AZ, B 2 + 2Z → k 2 BZ AZ +BZ → k 3 AB + 2Z, k 3 → ∞ , under varying intensities of surface diffusion. Having compared the results of the MC simulation with those obtained previously in the model based on the kinetic equations (formulated under the assumption of ideal adsorbed layer, the IAL model), we found the conditions under which both models give identical results. The difference between the results obtained with the IAL and those obtained with the MC model is associated with clustering of the adsorbed substances on the surface.