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Analysis of Heterogeneous-Homogeneous Model of Oxidative Coupling of Methane Using Kinetic Scheme Reduction Procedure

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Abstract

The validity of using kinetic scheme reduction procedures to compare various kinetic models as well as the values of kinetic parameters of individual steps present in the literature is analyzed. The peculiarities of the development of the gas-phase reaction block as a part of the heterogeneous-homogeneous model of the oxidative coupling of methane (OCM) are considered and approaches to the selection of kinetic parameters of elementary steps are analyzed. It has been demonstrated that kinetic models developed in accordance with the principle of “independence of kinetic parameters” can exhibit low predictive power due to existing uncertainties in the values of the parameters presented in well-known review papers and databases. In addition, the effects of the accounting of the heterogeneous reaction block and variation of the OCM reaction conditions on the results of the reduction of the detailed kinetic scheme are addressed. It has been shown that the use of reduction procedures to analyze the mechanism of complex processes is limited due to the high degree of conjugation between their individual stages and the strong dependence of kinetic constants on the parameters of state.

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Funding

This work was supported by the Russian Foundation for Basic Research (project no. 18-33-00798).

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  1. Semenov Federal Research Center for Chemical Physics, Russian Academy of Sciences, 119991, Moscow, Russia

    V. I. Lomonosov & M. Yu. Sinev

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  1. V. I. Lomonosov
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Correspondence to V. I. Lomonosov.

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Translated by V. Glyanchenko

Abbreviations and notation: OCM, oxidative coupling of methane; RT, relative tolerance; CAS, catalytically active sites.

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Lomonosov, V.I., Sinev, M.Y. Analysis of Heterogeneous-Homogeneous Model of Oxidative Coupling of Methane Using Kinetic Scheme Reduction Procedure. Kinet Catal 62, 103–115 (2021). https://doi.org/10.1134/S0023158420060063

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