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Construction of the reaction networks for heterogeneous catalytic reactions: Fischer—Tropsch synthesis and related reactions

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Russian Chemical Bulletin Aims and scope

Abstract

The key approaches to the generation of reaction networks for the synthesis of products from CO and H2 are considered. The selection rules for the elementary steps on the surface of heterogeneous catalysts are formulated. Data on the surface compounds and steps related to reactions of CO and H2 are analyzed and a set of transforms (models of elementary steps) for generation of the reaction network are selected. Eight variants of generation of reaction networks for the formation of C1 products with different sets of transforms (12 to 31) were tested in computer experiments, and eight reaction networks comprising 34 substances and 132 to 1647 elementary steps were obtained. The pathways to CO2, CH4, and CH3OH and pairs of compounds CH4, CO2 and CH4, HCOOH obtained from the reaction network (220 elementary steps) are compared with the published schemes.

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Authors and Affiliations

  1. M. V. Lomonosov Academy of Fine Chemical Technology, 86 prosp. Vernadskogo, 117571, Moscow, Russian Federation

    O. N. Temkin & L. G. Bruk

  2. Russian Academy of Sciences, N. D. Zelinsky Institute of Organic Chemistry, 47 Leninsky prosp., 119991, Moscow, Russian Federation

    A. V. Zeigarnik

  3. Russian Academy of Sciences, A. V. Topchiev Institute of Petrochemical Synthesis, 29 Leninsky prosp., 119991, Moscow, Russian Federation

    A. E. Kuz"min & E. V. Slivinskii

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  1. O. N. Temkin
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Temkin, O.N., Zeigarnik, A.V., Kuz"min, A.E. et al. Construction of the reaction networks for heterogeneous catalytic reactions: Fischer—Tropsch synthesis and related reactions. Russian Chemical Bulletin 51, 1–36 (2002). https://doi.org/10.1023/A:1015071109307

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