Dynamical critical behavior of the Ziff–Gulari–Barshad model with quenched impurities

Andrade, Marcelo Freitas de; Figueiredo, W.

doi:10.1016/j.physleta.2016.06.013

Cited by 4 publications

(3 citation statements)

References 39 publications

(46 reference statements)

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“…Compared to the original ZGB model, in our model we add two more constrains: (a) in order for B 2 to be adsorbed, the sites must be in the same height and (b) in order for the reaction to be performed, the reactants must be in the same height. Our model resembles previous models of fixed impurities distributed over the catalytic surface (see for example [21,26,27]). However, in our case, the 'impurities' are the different heights of the lattice sites which are randomly created and destroyed affecting the adsorption of B 2 and the surface reaction.…”

Section: Growth Model and Computational Detailsmentioning

confidence: 92%

“…Because of the importance of this heterogeneous catalytic process along with the simplicity of the ZGB model many works have been published which add mechanisms or alter existing ones in order to study the dynamical characteristics of the system, i.e. the phase transition; alternative lattices [2,3], 'hot' dimer adsorption [4][5][6][7], repulsive interactions [8][9][10], diffusion [11][12][13][14], long range reactivity [15], Elley-Rideal type mechanism [16], periodic CO pressure [17][18][19][20], impurities [21][22][23][24][25][26][27], first principle assisted kinetic Monte Carlo (KMC) calculations [28,29] experiments [30][31][32] and more recent theoretical works [33][34][35][36][37].…”

Section: Introductionmentioning

confidence: 99%

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Insights into the effect of growth on the Ziff–Gulari–Barshad model and the film properties

Cheimarios

2023

Modelling Simul. Mater. Sci. Eng.

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We perform kinetic Monte Carlo computations with a modified Ziff-Gulari-Barshad (ZGB) model which considers the growth of a film. We show that the growth of the film significantly affects the conclusions that can be drawn from the ZGB model, even if the main mechanism, the surface reaction, remains the same. We compare the results of the growth model to the original ZGB and the phase transitions disappears; they are replaced by a smooth transition from 0 to full coverage. The latter observations qualitatively agree with experimental measurements for the CO2 formation. However, in the growth model the surface is always poisoned to a particular coverage values due to the local height differences of the lattice sites. Finally, a potential mechanism based only on surface phenomena which can lead to the decrement of the growth rate even if the amount of the precursor increases is explored.

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Section: Growth Model and Computational Detailsmentioning

confidence: 92%

Section: Introductionmentioning

confidence: 99%

Insights into the effect of growth on the Ziff–Gulari–Barshad model and the film properties

Cheimarios

2023

Modelling Simul. Mater. Sci. Eng.

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“…The lattice is in contact with an infinite reservoir of methane (CH 4 ) and steam (H 2 O), with fixed feed concentrations. The kMC algorithm consists of the following steps [33,36,45,49]: 4, 5, 6, 7, 8, 9, 11, 12, 14, 17, 20, 22, 24, 25, 28, 30, 31, and 34). If the conditions for the selected site and its neighboring are satisfied, the surface reaction will spontaneously take place.…”

Section: Simulation Proceduresmentioning

confidence: 99%

Kinetic Monte-Carlo Simulation of Methane Steam Reforming over a Nickel Surface

et al. 2019

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A kinetic Monte-Carlo model was developed in order to simulate the methane steam reforming and kinetic behavior of this reaction. There were 34 elementary step reactions that were used, based on the Langmuir–Hinshelwood mechanism, over a nickel catalyst. The simulation was investigated at a mole fraction of methane between 0.1 and 0.9, temperature of 600 to 1123 K, and total pressure of up to 40 bar. The simulated results were collected at a steady state and were compared with the previously reported experiments. The fractional coverages of the adsorbed species and the production rates of H2, CO, and CO2 were evaluated, and the effects of the reaction temperature, feed concentration, and total pressure of reactants were also investigated. The simulation results showed a similar trend with previous experimental results, and suggested the appropriate conditions for this reaction, which were a total pressure of 10 bar, with the mole fraction of methane in a range of 0.4–0.5.

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