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Modelling reduction of nitric oxide by hydrogen over supported catalysts

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Abstract

A mean field model for NO oxidation with H2 over supported catalysts is proposed and solved numerically. The model is composed of a system of PDEs subject to nonclassical conjugate conditions at the catalyst–support interface and includes the bulk diffusion of reactants and reaction products and surface diffusion of all intermediate products. The influence of the particle jumping rate constants via the catalyst–support interface and reaction rate constants on the evolution of the reactivity of the catalyst surface is investigated. It is shown that the conversion rates (turnover frequencies) of NO and H2 into products, N2, H2O, NH3, and N2O, are nonmonotonous functions of time. The conversion rates of NO and H2 into N2 and N2O can have one or two local maxima, while their conversion rates into H2O and NH3 can possess one, two, or three local maxima. The mechanism and conditions for arising of the second maximum are discussed and reaction steps that essentially increase the surface reactivity are indicated.

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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, LT-03225, Vilnius, Lithuania

    V. Skakauskas & P. Katauskis

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  1. V. Skakauskas
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Correspondence to P. Katauskis.

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Skakauskas, V., Katauskis, P. Modelling reduction of nitric oxide by hydrogen over supported catalysts. J Math Chem 59, 1456–1473 (2021). https://doi.org/10.1007/s10910-021-01248-0

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  • DOI: https://doi.org/10.1007/s10910-021-01248-0

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