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Surface reaction kinetics of the methanol synthesis and the water gas shift reaction on Cu/ZnO/Al₂O₃

Lacerda de Oliveira Campos, Bruno ORCID iD icon 1; Herrera Delgado, Karla ORCID iD icon 1; Wild, Stefan 1; Studt, Felix 1,2; Pitter, Stephan ORCID iD icon 1; Sauer, Jörg ORCID iD icon 1
1 Institut für Katalyseforschung und -technologie (IKFT), Karlsruher Institut für Technologie (KIT)
2 Institut für Technische Chemie und Polymerchemie (ITCP), Karlsruher Institut für Technologie (KIT)


A three-site mean-field extended microkinetic model was developed based on ab initio DFT calculations from the literature, in order to simulate the conversion of syngas (H2/CO/CO2) to methanol on Cu (211) and Cu/Zn (211). The reaction network consists of 25 reversible reactions, including CO and CO2 hydrogenation to methanol and the water-gas shift reaction. Catalyst structural changes are also considered in the model. Experiments were performed in a plug flow reactor on Cu/ZnO/Al2O3 at various gas hourly space velocities (24–40 L h−1 gcat−1), temperatures (210–260 °C), pressures (40–60 bar), hydrogen feed concentrations (35–60% v/v), CO feed concentrations (3–30% v/v), and CO2 feed concentrations (0–20% v/v). These experiments, together with experimental data from the literature, were used for a broad validation of the model (a total of 690 points), which adequately reproduced the measurements. A degree of rate control analysis showed that the hydrogenation of formic acid is the major rate controlling step, and formate is the most sensitive surface species. The developed model contributes to the understanding of the reaction kinetics, and should be applicable for industrial processes (e.g. ... mehr

Verlagsausgabe §
DOI: 10.5445/IR/1000131026
Veröffentlicht am 08.05.2023
DOI: 10.1039/D1RE00040C
Zitationen: 20
Zitationen: 20
Cover der Publikation
Zugehörige Institution(en) am KIT Institut für Katalyseforschung und -technologie (IKFT)
Institut für Technische Chemie und Polymerchemie (ITCP)
Publikationstyp Zeitschriftenaufsatz
Publikationsdatum 01.05.2021
Sprache Englisch
Identifikator ISSN: 2058-9883
KITopen-ID: 1000131026
HGF-Programm 38.03.02 (POF IV, LK 01) Power-based Fuels and Chemicals
Erschienen in Reaction chemistry & engineering
Verlag Royal Society of Chemistry (RSC)
Band 6
Heft 5
Seiten 868-887
Vorab online veröffentlicht am 19.03.2021
Nachgewiesen in Dimensions
Web of Science
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