Monte Carlo model of oscillatory CO oxidation having regard to the change of catalytic properties due to the adsorbate-induced Pt(1 0 0) structural transformation

Latkin, E.I.; Elokhin, V. I.; Городецкий, В. В.

doi:10.1016/s1381-1169(00)00468-4

Cited by 27 publications

(12 citation statements)

References 26 publications

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“…Monte Carlo simulations on Pt(1 0 0) could reproduce both the oscillations of the rate of CO 2 formation and the appearance of surface waves [29].…”

Section: Pt: Modeling Of Oscillations and Wave Patternsmentioning

confidence: 98%

“…The reaction rate of CO oxidation and the surface coverages (Â(O ads ), Â(CO ads ), CO ads = CO hex + CO 1×1 , and the fraction of (1 × 1) surface, Â(1 × 1)) were calculated after each MC step as a ratio of the amount of CO 2 molecules formed (or the number of lattice cells in the corresponding state) to the overall amount of cells N 2 (the procedure was described in [29]). Fig.…”

Section: Pt: Modeling Of Oscillations and Wave Patternsmentioning

confidence: 99%

See 1 more Smart Citation

From single crystals to supported nanoparticles in oscillatory behavior of CO+O2 reaction on platinum and palladium surfaces: Experiment and stochastic models

Elokhin¹,

Матвеев²,

Kovalyov³

et al. 2009

Chemical Engineering Journal

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“…Monte Carlo simulations on Pt(1 0 0) could reproduce both the oscillations of the rate of CO 2 formation and the appearance of surface waves [29].…”

Section: Pt: Modeling Of Oscillations and Wave Patternsmentioning

confidence: 98%

Section: Pt: Modeling Of Oscillations and Wave Patternsmentioning

confidence: 99%

From single crystals to supported nanoparticles in oscillatory behavior of CO+O2 reaction on platinum and palladium surfaces: Experiment and stochastic models

Elokhin¹,

Матвеев²,

Kovalyov³

et al. 2009

Chemical Engineering Journal

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“…Stochastic CAs with various Monte Carlo methods used in chemistry have become most appropriate modifications for the simulation of reaction-diffusion processes [28,29]. Such CAs turned out to be useful for revealing the properties of heterogeneous surface reactions.…”

Section: Introductionmentioning

confidence: 99%

“…This is convenient for comparison of synchronous and asynchronous modes, and corresponds to one step in a lattice Monte Carlo model [29].…”

Section: Introductionmentioning

confidence: 99%

Stochastic cellular automata simulation of oscillations and autowaves in reaction-diffusion systems

Bandman

Kireeva

2015

Numer. Analys. Appl.

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In this paper, the investigations on stochastic cellular automata models of stable oscillations and autowaves in active media are summarized to formulate a concept of stochastic cellular automaton (CA) corresponding to asynchronous CAs with probabilistic transition rules. A formal description of a stochastic CA and a stochastic CA model is given. The properties and methods of synthesis of CA models for a specified set of elementary physical and chemical transformations are described. Some possibilities of simulating autowave and oscillatory processes are demonstrated using, as an example, a carbon monoxide oxidation reaction on a platinum catalyst with surface restructuring. The CA-simulation has made it possible to reveal the range of reaction parameter values with stable oscillations of reagent concentrations and to observe autowaves on the platinum surface. Special attention is given to providing a highly efficient parallel implementation of the stochastic CA algorithm. For this, the asynchronous mode must be preliminarily transformed to a block-synchronous one. Its equivalence to the asynchronous mode is justified. This is done for the CA reaction model by a comparative statistical analysis of the simulation results.

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“…These models are based on a set of nonlinear ordinary differential equations [4][5][6][7][8][9][10][11][12]. Microscopic stochastic models by using the Monte Carlo method [13][14][15][16][17][18] one of the most interesting in theoretical investigation of the dynamics of fluctuating reaction systems. These stochastic models are based on detailed information concerning the elementary steps of the reaction, the structure of the catalyst surface, and the mobil-ity of species in the adsorption layer.…”

Section: Introductionmentioning

confidence: 99%

Analytical expression of concentrations of adsorbed CO molecules, O atoms and oxide oxygen

Thangapandi¹,

Rajendran²

2013

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A mathematical model of the oscillatory regimes of CO oxidation over plantinum-group metal catalysts are discussed. The model is based on nonstationary diffusion equation containing a nonlinear term related to Michaelis-Menten kinetics of the enzymatic reaction. This paper presents the analytical and numerical solution of the system of non-linear differential equations. Here the Homotopy perturbation method (HPM) is used to find out the analytical expressions of the concentration of CO molecules, O atom and oxide oxygen respectively. A comparison of the analytical approximation and numerical simulation is also presented. A good agreement between theoretical and numerical results is observed.

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Monte Carlo model of oscillatory CO oxidation having regard to the change of catalytic properties due to the adsorbate-induced Pt(1 0 0) structural transformation

Cited by 27 publications

References 26 publications

From single crystals to supported nanoparticles in oscillatory behavior of CO+O2 reaction on platinum and palladium surfaces: Experiment and stochastic models

From single crystals to supported nanoparticles in oscillatory behavior of CO+O2 reaction on platinum and palladium surfaces: Experiment and stochastic models

Stochastic cellular automata simulation of oscillations and autowaves in reaction-diffusion systems

Analytical expression of concentrations of adsorbed CO molecules, O atoms and oxide oxygen

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