Abstract

CRUZ, Carolina  and  BARRAGAN, Daniel. Macroscopic and population balances for the simulation of surface reactions. Dyna rev.fac.nac.minas [online]. 2022, vol.89, n.224, pp.66-75.  Epub Feb 17, 2023. ISSN 0012-7353.  https://doi.org/10.15446/dyna.v89n224.101583.

Modeling and computational simulation of the carbon monoxide oxidation process, taken as a key system to analyze the importance of the dynamic description of active sites into the process yield, are presented in this work. To this aim, the formalism of transport phenomena and population balances are used to implement a realistic model that involves heat exchange, transfer of mass and momentum, chemical reaction, and catalyst deactivation. The model is solved numerically, and the analysis is made by comparing isothermal pseudo-steady state approximation with non-isothermal non-steady state assumption for the catalytic cycle. The results show the advantage of considering the interface explicitly into the model since temporary changes of the reactive complex as well as the active sites of the catalyst have a great influence over the reaction yield. By considering this fact, the reaction description is made in a more proper way.

Keywords : transport phenomena; population balances; kinetic cycle; surface catalyst.

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