Volume 230, 2021

Understanding catalytic CO2 and CO conversion into methanol using computational fluid dynamics

Abstract

The kinetics of methanol synthesis from a mixture of CO2/CO/H2 have been widely studied in the literature. Yet the role of direct CO hydrogenation is still unclear, in terms of predicting and developing an accurate kinetic model. To investigate, a computational fluid dynamics model has been developed, incorporating two distinct kinetic models, one which includes CO hydrogenation and one which does not. Including CO hydrogenation in the kinetic model provides a more complex interaction between the three involved reactions and can better predict potential inhibitions caused by the presence of H2O. This, however, increases the complexity of the kinetic model. The benefit of applying a fluid dynamics model to study fixed bed reactors is demonstrated, as it offers unique insights into the spatial species concentration, temperature variations, and reaction rate magnitudes. The validated model is shown to be a powerful interrogative tool, capable of supporting system optimization across the catalyst and reactor engineering sectors.

Graphical abstract: Understanding catalytic CO2 and CO conversion into methanol using computational fluid dynamics

Associated articles

Supplementary files

Article information

Article type
Paper
Submitted
14 Kax 2020
Accepted
27 Qun 2021
First published
28 Qun 2021
This article is Open Access
Creative Commons BY license

Faraday Discuss., 2021,230, 100-123

Understanding catalytic CO2 and CO conversion into methanol using computational fluid dynamics

S. Kyrimis, M. E. Potter, R. Raja and L. Armstrong, Faraday Discuss., 2021, 230, 100 DOI: 10.1039/D0FD00136H

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