Monte Carlo modeling of a simple catalytic reaction mechanism: Comparison with langmuir kinetics
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 simulat...
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| Published in | Journal of catalysis Vol. 132; no. 2; pp. 302 - 310 |
|---|---|
| Main Authors | , , , , |
| Format | Journal Article |
| Language | English |
| Published |
Amsterdam
Elsevier Inc
01.12.1991
Elsevier |
| Subjects | |
| Online Access | Get full text |
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| Abstract | 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. |
|---|---|
| AbstractList | 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. Using a Monte Carlo (MC) simulation technique, the authors have investigated the model of a simple catalytic reaction (the Langmuir-Hinshelwood mechanism) 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), they 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. The paper uses the CO oxidation reaction to illustrate the modeling. |
| Author | Lutsevich, L.V. Yablonskii, G.S. Myshlyavtsev, A.V. Usov, A.G. Elokhin, V.I. |
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| Keywords | Heterogeneous catalysis Monte Carlo method Catalytic reaction Surface reaction Simulation Kinetic equation Theoretical study Reaction mechanism Models Comparative study |
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| References | Sadiq (BIB6) 1987; 67 Yablonskii, Bykov, Elokhin, Yablonskii, Bykov, Gozban, Elokhin (BIB4) 1984; Vol. 32 Meakin, Scalapino (BIB7) 1987; 87 Dumont, Poriaux, Dagonnier (BIB9) 1986; 169 Chopard, Droz (BIB8) 1988; 21 Ziff, Gulari, Barshad (BIB5) 1986; 56 Araya, Porod, Sant, Wolf (BIB10) 1989; 208 Bykov, Yablonskii, Elokhin (BIB13) 1981; 107 Ertl (BIB2) 1985; 152/153 Razon, Schmitz (BIB3) 1986; 28 Ehsasi, Matloch, Frank, Block, Christmann, Rys, Hirschwald (BIB12) 1989; 91 Engel, Ertl (BIB1) 1980; Vol. 28 Kaukonen, Nieminen (BIB11) 1989; 91 |
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| Snippet | 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... Using a Monte Carlo (MC) simulation technique, the authors have investigated the model of a simple catalytic reaction (the Langmuir-Hinshelwood mechanism)... |
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| SubjectTerms | 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 |
| Title | Monte Carlo modeling of a simple catalytic reaction mechanism: Comparison with langmuir kinetics |
| URI | https://dx.doi.org/10.1016/0021-9517(91)90150-3 https://www.osti.gov/biblio/7161913 |
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