Dissociative adsorption on rough surfaces with dynamically changing morphology: a Monte Carlo model

Resnyanskii, E.D.; Myshlyavtsev, A. V.; Elokhin, V. I.; Бальжинимаев, Б. С.

doi:10.1016/s0009-2614(96)01289-4

Cited by 14 publications

(7 citation statements)

References 4 publications

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“…One possible way to overcome and/or validate the approximations inherent to DD surface models is to use KMC simulations (often denoted as Dynamic Monte Carlo) [24,25,[275][276][277][278][279][280][281]. These simulations root on the n-fold or BKL algorithm proposed by Bortz et al for Ising spin systems in [282] and by Gillespie for chemical reactions in a homogeneous system in [283,284].…”

Section: Approaches To Model Surface Kineticsmentioning

confidence: 99%

Modelling N₂–O₂ plasmas: volume and surface kinetics

Guerra

Tejero-del-Caz

Pintassilgo

et al. 2019

Plasma Sources Sci. Technol.

205

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This paper reviews the basics of kinetic modelling in low-temperature N 2 -O 2 plasmas, including the strong coupling between electron, vibrational, chemical and surface kinetics. The main approaches to investigate each of these kinetics are outlined and the most widely used ones are discussed in some detail. The interdependency of the different kinetics is also considered. In such a formulation, the building blocks of kinetic models in molecular plasmas are the electron Boltzmann equation, a system of rate balance equations describing the creation and loss of the most important neutral and charged heavy-particles, including the relevant vibrationally excited states and all vibration energy transfers, a proper description of transport of charged particles, and a description of heterogeneous particle destruction and molecule formation. All the details required to build a model for N 2 -O 2 plasmas are given either explicitly or by indicating relevant references, so that the interested reader has all the necessary information to build a similar model. Some new calculations are presented to illustrate and study a few specific phenomena, including the electron power transfer in air plasmas, the formation of the vibrational distribution function in O 2 dc discharges, the calculation of gas heating in pulsed air plasmas, and the heterogeneous formation of ozone in an oxygen afterglow. Finally, some open challenges and directions for further research are pointed out.

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Section: Approaches To Model Surface Kineticsmentioning

confidence: 99%

Modelling N₂–O₂ plasmas: volume and surface kinetics

Guerra

Tejero-del-Caz

Pintassilgo

et al. 2019

Plasma Sources Sci. Technol.

205

View full text Add to dashboard Cite

show abstract

“…Recently the model for the monomolecular and dissociative adsorption on the roughened catalytic surface with dynamically changing morphology has been proposed. 15,16 It is based on the well known '' solid-on-solid '' model 17,18 using the '' infinite '' Kossel crystal. As far as we know the modelling of the catalytic reaction performance on the nanosized active particles represented by the '' finite '' Kossel crystals situated on the inactive support surface had been not performed until now.…”

Section: Modelmentioning

confidence: 99%

Novel statistical lattice model for the supported nanoparticle. Features of the reaction performance influenced by the dynamically changed shape and surface morphology of the supported active particle

Kovalyov

Resnyanskii

Elokhin

et al. 2003

Phys. Chem. Chem. Phys.

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“…Many problems related to surface kinetics have been studied using Monte Carlo methods as computational tools, such as, e.g. dissociative adsorption [7], surface abstraction [8] or the simplest case of adsorption-desorption equilibrium [9].…”

Section: Introductionmentioning

confidence: 99%

Dynamical Monte Carlo simulation of surface atomic recombination

Guerra

Loureiro²

2003

Plasma Sources Sci. Technol.

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We present a dynamical Monte Carlo model for heterogeneous atomic recombination in terms of the theory developed by Fichthorn and Weinberg (1991 J. Chem. Phys. 95 1090) to simulate a Poisson process. The transient and steady-state solutions for the fractional surface coverage of reversible and irreversible sites, which hold physisorbed and chemisorbed atoms, respectively, are compared with the results from a phenomenological mean field model. The effects of low and high activation energies for desorption are investigated. It is observed that the results from the Monte Carlo simulation are in excellent agreement with those obtained from the phenomenological model in the limit of low occupation of adsorption sites.

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Dissociative adsorption on rough surfaces with dynamically changing morphology: a Monte Carlo model

Cited by 14 publications

References 4 publications

Modelling N₂–O₂ plasmas: volume and surface kinetics

Modelling N₂–O₂ plasmas: volume and surface kinetics

Novel statistical lattice model for the supported nanoparticle. Features of the reaction performance influenced by the dynamically changed shape and surface morphology of the supported active particle

Dynamical Monte Carlo simulation of surface atomic recombination

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Dissociative adsorption on rough surfaces with dynamically changing morphology: a Monte Carlo model

Cited by 14 publications

References 4 publications

Modelling N2–O2 plasmas: volume and surface kinetics

Modelling N2–O2 plasmas: volume and surface kinetics

Novel statistical lattice model for the supported nanoparticle. Features of the reaction performance influenced by the dynamically changed shape and surface morphology of the supported active particle

Dynamical Monte Carlo simulation of surface atomic recombination

Contact Info

Product

Resources

About

Modelling N₂–O₂ plasmas: volume and surface kinetics

Modelling N₂–O₂ plasmas: volume and surface kinetics