Kinetic Monte Carlo simulations of plasma-surface reactions on heterogeneous surfaces

Marinov, Daniil

doi:10.1007/s11705-019-1837-9

Cited by 7 publications

(5 citation statements)

References 38 publications

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“…However, the mechanisms responsible for O atoms recombination are still under debate. Different modeling approaches have been used to get insight into these mechanisms, including DFT [389][390][391][392], molecular dynamics [370,[393][394][395], Kinetic Monte Carlo [396][397][398][399][400][401][402][403] and mesoscopic deterministic models [365,368,385,386,[404][405][406][407][408].…”

Section: Surface Recombination Of Atomic Oxygenmentioning

confidence: 99%

Advances in non-equilibrium $$\hbox {CO}_2$$ plasma kinetics: a theoretical and experimental review

et al. 2021

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Numerous applications have required the study of CO2 plasmas since the 1960s, from CO2 lasers to spacecraft heat shields. However, in recent years, intense research activities on the subject have restarted because of environmental problems associated with CO2 emissions. The present review provides a synthesis of the current state of knowledge on the physical chemistry of cold CO2 plasmas. In particular, the different modeling approaches implemented to address specific aspects of CO2 plasmas are presented. Throughout the paper, the importance of conducting joint experimental, theoretical and modeling studies to elucidate the complex couplings at play in CO2 plasmas is emphasized. Therefore, the experimental data that are likely to bring relevant constraints to the different modeling approaches are first reviewed. Second, the calculation of some key elementary processes obtained with semi-empirical, classical and quantum methods is presented. In order to describe the electron kinetics, the latest coherent sets of cross section satisfying the constraints of "electron swarm" analyses are introduced, and the need for self-consistent calculations for determining accurate electron energy distribution function (EEDF) is evidenced. The main findings of the latest zero-dimensional (0D) global models about the complex chemistry of CO2 and its dissociation products in different plasma discharges are then given, and full state-to-state (STS) models of only the vibrational-dissociation kinetics developed for studies of spacecraft shields are described. Finally, two important points for all applications using CO2 containing plasma are discussed: the role of surfaces in contact with the plasma, and the need for 2D/3D models to capture the main features of complex reactor geometries including effects induced by fluid dynamics on the plasma properties. In addition to bringing together the latest advances in the description of CO2 non-equilibrium plasmas, the results presented here also highlight the fundamental data that are still missing and the possible routes that still need to be investigated.

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Section: Surface Recombination Of Atomic Oxygenmentioning

confidence: 99%

Advances in non-equilibrium $$\hbox {CO}_2$$ plasma kinetics: a theoretical and experimental review

et al. 2021

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“…An assessment of the need to consider different elementary processes is also required. For instance, physisorption on top of chemisorption sites, dissociative chemisorption (Nave et al 2014, Kroes 2021, abstraction (Sholl 1997, Khanom et al 2003 or a distribution of reactivity among the adsorption sites (Donnelly et al 2011, Marinov 2019) may have to be included. Nevertheless, once the relevant mechanisms have been identified, the extension of the current model to describe any of them is straightforward.…”

Section: Discussionmentioning

confidence: 99%

Surface recombination in Pyrex in oxygen DC glow discharges: mesoscopic modelling and comparison with experiments

Viegas,

Silveira,

Cunha Dias

et al. 2024

Plasma Sources Sci. Technol.

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Surface recombination in an oxygen DC glow discharge in a Pyrex (borosilicate glass) tube is studied via mesoscopic modelling and comparison with measurements of recombination probability. A total of 106 experimental conditions are assessed, with discharge current varying between 10 and 40 mA, pressure values ranging between 0.75 and 10 Torr, and fixed outer wall temperatures (Tw) of −20, 5, 25 and 50 ºC. The model includes O+O and O+O2 surface recombination reactions and a Tw dependent desorption frequency. The model is validated for all the 106 studied conditions and intends to have predictive capabilities. The analysis of the simulation results highlights that for Tw = −20 ºC and Tw = 5 ºC the dominant recombination mechanisms involve physisorbed oxygen atoms (OF) in Langmuir-Hinshelwood (L-H) recombination OF + OF and in Eley-Rideal (E-R) recombination O2 + OF, while for Tw = 25 ºC and Tw = 50 ºC processes involving chemisorbed oxygen atoms (OS) in E-R O + OS and L-H OF + OS also play a relevant role. A discussion is taken on the relevant recombination mechanisms and on ozone wall production, with relevance for higher pressure regimes.

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“…Understanding plasma–catalyst interphase reactions has been obtained from both experimental and simulation analysis. Some of the representative reviews have concluded the achievements of simulation studies. ,− However, the simulation relies on the initial treatment parameters, but the condition fluctuates in actual practices. Therefore, simulation techniques such as KMC models are unlikely to be capable of giving detailed plasma–catalyst interphase interactions .…”

Section: Mechanisms Of Ntps Modificationmentioning

confidence: 99%

“…Some of the representative reviews have concluded the achievements of simulation studies. ,− However, the simulation relies on the initial treatment parameters, but the condition fluctuates in actual practices. Therefore, simulation techniques such as KMC models are unlikely to be capable of giving detailed plasma–catalyst interphase interactions . Logically, there is increasing interest in developing techniques to detect the plasma modification process by employing in situ interaction analysis (e.g., Langmuir probes, OES, LIF, mass spectrometry, in situ Fourier transformed infrared spectroscopy) and ex situ modified surface analysis (e.g., AC-transmission electron microscope, X-ray photoelectron spectroscopy, Brunauer–Emmett–Teller, scanning electron microscopy, Fourier transformed infrared spectroscopy) tools.…”

Section: Mechanisms Of Ntps Modificationmentioning

confidence: 99%

Enhancing the Properties of Photocatalysts via Nonthermal Plasma Modification: Recent Advances, Treatment Variables, Mechanisms, and Perspectives

Chen

Song

et al. 2021

Ind. Eng. Chem. Res.

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Surface modification is crucial in improving catalyst activity, since all catalytic reactions occur on the surface of the catalyst. This review discusses the application of nonthermal plasmas (NTP) for surface modification and functionalization of heterogeneous photocatalysts. NTP pretreatment provides an environmentally friendly and effective means for functionalization, surface etching, and/or defect regulation on the surface of photocatalysts. The correlations between modification variables and the properties of catalysts are reviewed in depth. Moreover, insights into the modification mechanisms are reviewed to provide state-of-the-art understanding and suggest that more advanced modification can be achieved. Finally, challenges and perspectives for future studies are provided.

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Kinetic Monte Carlo simulations of plasma-surface reactions on heterogeneous surfaces

Cited by 7 publications

References 38 publications

Advances in non-equilibrium $$\hbox {CO}_2$$ plasma kinetics: a theoretical and experimental review

Advances in non-equilibrium $$\hbox {CO}_2$$ plasma kinetics: a theoretical and experimental review

Surface recombination in Pyrex in oxygen DC glow discharges: mesoscopic modelling and comparison with experiments

Enhancing the Properties of Photocatalysts via Nonthermal Plasma Modification: Recent Advances, Treatment Variables, Mechanisms, and Perspectives

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