Structure of premixed flames of propylene oxide: Molecular beam mass spectrometric study and numerical simulation

Knyazkov, D. A.; Dmitriev, Alexander; Korobeinichev, Oleg P.; Osipova, Ksenia N.; Pio, Gianmaria; Шмаков, А. Г.; Salzano, Ernesto

doi:10.1016/j.proci.2020.06.336

Cited by 9 publications

(14 citation statements)

References 33 publications

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“…However, the reported error in the experimental carbon mass balance is 3%, significantly less than the amount of propylene oxide predicted by the DTU mechanism. Inclusion of decomposition pathways of propylene oxide should ultimately lead to increased CO 2 and CO production and improved agreement with experimental data as discussed below. It may further be noted that the catalyst may be active to propylene oxide as noted for copper-based catalysts by Xiao and Wang …”

Section: Results and Discussionmentioning

confidence: 84%

It’s a Gas: Oxidative Dehydrogenation of Propane over Boron Nitride Catalysts

Kraus

Lindstedt

2021

J. Phys. Chem. C

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Boron nitride and related boron-containing materials have recently been suggested as very promising catalysts in the oxidative dehydrogenation of propane. The high selectivity towards propylene at comparably high conversion significantly exceeds the performance of established vanadium-based catalysts. In the current work we show that the high selectivity towards propylene and ethylene is fully consistent with a gas-phase conversion mechanism and that it can be modelled reasonably well by the recent detailed microkinetic reaction mechanism of Hashemi and coworkers. Our analysis, using six heterogeneous catalytic reaction pathways, each representing a hypothetical limit case, shows that the boron nitride catalyst is responsible for initiating the gas-phase chemistry. We also show that the experimental C 2 :C 1 product ratios with an undiluted catalytic bed can be reproduced by incorporating CC bond scission into the catalytic surface chemistry. The trends in the selectivities of minor species upon dilution of the catalytic bed and upon varying the C 3 H 8 /O 2 inlet ratio, as observed by Venegas and Hermans, are here explained as gas-phase phenomena. Hence, the oxidative dehydrogenation of propane over boron nitride catalysts is an example of a coupled gas-and catalytic-chemistry system. The current work also highlights the importance of modelling of the complete heated zone, including the rear heat shields and reactor padding if present.

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Section: Results and Discussionmentioning

confidence: 84%

It’s a Gas: Oxidative Dehydrogenation of Propane over Boron Nitride Catalysts

Kraus

Lindstedt

2021

J. Phys. Chem. C

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“…Meanwhile, huge discrepancies are observed between the experimental and simulated mole fractions of some other intermediate species (such as CH 3 COCH 3 and CH 3 CO 2 H), which means that the model structure such as reaction pathways for these species may need further investigations. Model analyses show it is fuel submechanism that dominates the ketene prediction, which is previously observed in ref . To purposely improve the model predictive ability for ketene, ketene data are used to optimize the kinetic model.…”

Section: Discussionmentioning

confidence: 74%

Improving the Predictive Accuracy for Ketene in Diacetyl Laminar Premixed Flames: Experiment and Model Analysis

et al. 2022

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Ketene is an important species in core mechanisms for the combustion of hydrocarbon and oxygenated fuels, but direct experiments with ketene are challenging to conduct due to its high reactivity. Diacetyl can be used as a precursor of ketene, and abundant ketene is present in premixed flames of diacetyl. However, predictions of ketene in diacetyl flames with previous models have significant uncertainties. The study of Sun et al. [SunW.WangJ.HuangC.HansenN.YangB. Sun, W. Wang, J. Huang, C. Hansen, N. Yang, B. Combust. Flame20192051121] shows that the flame structure measurements should be performed under certain conditions to improve the predictive accuracy of ketene in diacetyl flames. In this work, the structures of three laminar premixed flames of diacetyl under atmospheric pressure in a range of equivalence ratios are examined with flame-sampling molecular-beam mass spectrometry (MBMS). With the new experimental data and the data available in literature, Bayesian analysis is performed to optimize the kinetic model. The obtained optimized model is compared with the original one, and the results show that the optimized model agrees better with the experimental data than the original one. The uncertainties of the rate coefficients of some key reactions are constrained with these experimental data, which eventually leads to smaller modeling uncertainties for ketene concentrations under studied conditions.

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“…The reported error in the experimental carbon mass balance is 3%, [8] significantly less than the amount of propylene oxide predicted by the DTU mechanism. Inclusion of decomposition pathways of propylene oxide into the gas-phase model should ultimately lead to increased CO 2 and CO production, [22] improving the agreement with available experimental data.…”

Section: Resultsmentioning

confidence: 99%

It's a Gas: Oxidative Dehydrogenation of Propane over Boron Nitride Catalysts

Kraus

Lindstedt²

2021

Preprint

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We investigate the role of gas-phase phenomena in the heterogeneous oxidative dehydrogenation of propane over hexagonal boron nitride. We apply a recently developed gas-phase combustion model for low-temperature combustion of propane and couple it with several surface microkinetic mechanisms to probe the selectivity limits using the open-source flame solver Cantera. We show that while the conversion of propane is surface-driven, the selectivities are significantly influenced by the gas-phase, especially when dilute catalyst beds are used.<br>

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Structure of premixed flames of propylene oxide: Molecular beam mass spectrometric study and numerical simulation

Cited by 9 publications

References 33 publications

It’s a Gas: Oxidative Dehydrogenation of Propane over Boron Nitride Catalysts

It’s a Gas: Oxidative Dehydrogenation of Propane over Boron Nitride Catalysts

Improving the Predictive Accuracy for Ketene in Diacetyl Laminar Premixed Flames: Experiment and Model Analysis

It's a Gas: Oxidative Dehydrogenation of Propane over Boron Nitride Catalysts

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