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

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

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.

0301-7249
100-123
Kyrimis, Stylianos
c58fb1be-3a2a-4231-bf5e-b49f1439cd4a
Potter, Matthew Edward
ca2208fb-8bc1-41de-9b02-c41eeaba5d58
Raja, Robert
74faf442-38a6-4ac1-84f9-b3c039cb392b
Armstrong, Lindsay-Marie
db493663-2457-4f84-9646-15538c653998
Kyrimis, Stylianos
c58fb1be-3a2a-4231-bf5e-b49f1439cd4a
Potter, Matthew Edward
ca2208fb-8bc1-41de-9b02-c41eeaba5d58
Raja, Robert
74faf442-38a6-4ac1-84f9-b3c039cb392b
Armstrong, Lindsay-Marie
db493663-2457-4f84-9646-15538c653998

Kyrimis, Stylianos, Potter, Matthew Edward, Raja, Robert and Armstrong, Lindsay-Marie (2021) Understanding catalytic CO2 and CO conversion into methanol using computational fluid dynamics. Faraday Discussions, 230, 100-123. (doi:10.1039/D0FD00136H).

Record type: Article

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.

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More information

Accepted/In Press date: 27 January 2021
e-pub ahead of print date: 28 January 2021
Published date: 28 January 2021
Additional Information: Publisher Copyright: © The Royal Society of Chemistry.

Identifiers

Local EPrints ID: 446731
URI: http://eprints.soton.ac.uk/id/eprint/446731
ISSN: 0301-7249
PURE UUID: c3e4980f-998e-4cc3-88de-4487561c0e59
ORCID for Robert Raja: ORCID iD orcid.org/0000-0002-4161-7053

Catalogue record

Date deposited: 19 Feb 2021 17:31
Last modified: 06 Jun 2024 01:44

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Contributors

Author: Stylianos Kyrimis
Author: Matthew Edward Potter
Author: Robert Raja ORCID iD

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