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Mechanism of Fischer–Tropsch Synthesis over Nanosized Catalyst Particles: Approaches and Problems of Ab Initio Calculations

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Abstract

The main results of calculations of energy parameters performed by ab initio methods (DFT) for steps of the mechanism of Fischer–Tropsch synthesis involving cobalt- and iron-containing catalytic systems which have been published over the last decade and a half are analyzed. Primary attention is paid to the results somehow characterizing a transition from catalyst representation as crystallographically ideal surfaces of metals to the realistic models of nanoparticles both homogeneous crystallochemically and containing surface defects and/or heteroatoms. It is shown that little attention is given to the calculations of iron-containing catalysts compared with cobalt-containing ones and the calculations of chain growth steps compared with steps through formation of single-carbon compounds; the methodological problems of applying DFT to nanoparticles suspended in a liquid medium are highlighted.

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ACKNOWLEDGMENTS

This work performed at the Topchiev Institute of Petrochemical Synthesis, Russian Academy of Sciences, was supported by the Russian Science Foundation (project no. 17-73-30046).

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  1. Topchiev Institute of Petrochemical Synthesis, Russian Academy of Sciences, 119991, Moscow, Russia

    A. E. Kuzmin, M. V. Kulikova & A. L. Maximov

  2. Faculty of Chemistry, Moscow State University, 119991, Moscow, Russia

    A. L. Maximov

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  1. A. E. Kuzmin
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Kuzmin, A.E., Kulikova, M.V. & Maximov, A.L. Mechanism of Fischer–Tropsch Synthesis over Nanosized Catalyst Particles: Approaches and Problems of Ab Initio Calculations. Pet. Chem. 59, 485–497 (2019). https://doi.org/10.1134/S0965544119050050

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