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Modelling carbon monoxide conversion into methanol over supported catalysts

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Abstract

A deterministic mean field model for methanol, CH3OH, synthesis from CO and H2 over supported catalysts is proposed and solved numerically applying the finite difference method. The model is composed of a coupled system of PDEs subject to nonclassical conjugate conditions at the catalyst–support interface and includes the bulk diffusion of CO and H2 to and CH3OH from the surface of a bounded compartment. It also includes the adsorption and desorption of particles of both reactants and the surface diffusion of the adsorbed molecules and all intermediate reaction products. The influence of the initial concentration of H2, reactant adsorption and desorption rate constants, particle jumping rate constants via the catalyst–support interface, and reaction rate constants on the evolution of the catalytic reactivity of the supported catalyst is investigated. It is shown that under specific values of kinetic rate constants the turnover rate of CO and H2 into methanol can possesses one, two, or three peaks. The mechanism and conditions for arising of the second local maximum is discussed.

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Acknowledgements

This work was supported by the Research Council of Lithuania (Project No. S-MIP-17-65).

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  1. Faculty of Mathematics and Informatics, Vilnius University, Naugarduko 24, 03225, Vilnius, Lithuania

    Vladas Skakauskas & Pranas Katauskis

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  1. Vladas Skakauskas
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  2. Pranas Katauskis
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Correspondence to Pranas Katauskis.

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Skakauskas, V., Katauskis, P. Modelling carbon monoxide conversion into methanol over supported catalysts. Reac Kinet Mech Cat 130, 103–116 (2020). https://doi.org/10.1007/s11144-020-01768-x

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  • DOI: https://doi.org/10.1007/s11144-020-01768-x

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