Monte Carlo simulations in the preferential oxidation of carbon monoxide on a copper-ceria catalyst

Cortés, Joaquı́n; Valencia, Eliana; Araya, Paulo

doi:10.1016/j.cplett.2014.07.076

Cited by 4 publications

(2 citation statements)

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“…In the simulation, the kMC model defines the surface of the catalyst as a two-dimensional square lattice of L × L sites with periodic boundary conditions [34,48]. The lattice is in contact with an infinite reservoir of methane (CH 4 ) and steam (H 2 O), with fixed feed concentrations.…”

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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Section: Simulation Proceduresmentioning

confidence: 99%

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

et al. 2019

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“…The KMC algorithm developed in this work is similar to that of Cortés et al (2006Cortés et al ( , 2014. In the simulation, the surface of nickel metal is represented by a two-dimensional square lattice of LxL sites.…”

Section: Simulation Proceduresmentioning

confidence: 99%

Partial oxidation of methane on a nickel catalyst: Kinetic Monte-Carlo simulation study

Pruksawan

Kitiyanan

Ziff

2016

Chemical Engineering Science

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Kinetic Monte-Carlo simulation is applied to study the partial oxidation of methane over a nickel catalyst. Based on the Langmuir-Hinshelwood mechanism, the kinetic behavior of this reaction is analyzed and the results are compared with previous experiments. This system exhibits kinetic phase transitions between reactive regions with sustained reaction and poisoned regions without reaction. The fractional coverages of the adsorbed species and the production rates of H 2 , CO, H 2 O, and CO 2 are evaluated at steady state as functions of feed concentration of the methane and oxygen, and reaction temperature. The influence of lattice coordination number, diffusion, and impurities on the surface is also investigated. The simulation results are in good agreement with the experimental studies where such results are available. It is observed that when the lattice coordination number is increased to eight, the width of the reactive region increases significantly. Moreover, the phase transition becomes continuous. The diffusion of adsorbed O and H on the surface plays a measurable role in the reaction, increasing the maximum production rates as the diffusion rate increases. In systems with impurities, the production rates are greatly reduced and the phase transition is also changed from being abrupt to continuous.

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