Combining computational and experimental studies to gain mechanistic insights for n -butane isomerisation with a model microporous catalyst

Potter, Matthew E., Spiske, Lucas, Plessow, Philipp N., McShane, Evangeline B., Carravetta, Marina, Oakley, Alice E., Bere, Takudzwa, Carter, James H., Vandegehuchte, Bart D., Kaźmierczak, Kamila M., Studt, Felix and Raja, Robert 2024. Combining computational and experimental studies to gain mechanistic insights for n -butane isomerisation with a model microporous catalyst. Catalysis Science & Technology 10.1039/d4cy01035c

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Abstract

Microporous solid acid catalysts are widely used in industrial hydrocarbon transformations in both the fuels and petrochemical industries. The specific choice of microporous framework often dictates the acidic properties of the system, such as acid site strength and concentration. In this work we have explored the influence of acid site concentration on butane isomerisation activity and the mechanistic pathway by controlling the quantity of magnesium doped into an aluminophosphate, keeping the acid site strength and framework topology constant. By combining experimental kinetic studies, and theoretical mechanistic studies, we conclude that isobutane formation, from n-butane, predominantly proceeds through a bimolecular pathway. Specifically, the activity of the system is strongly linked to the presence of alkenes, and herein the precise mechanistic roles of the alkenes are explored.

Item Type:	Article
Date Type:	Published Online
Status:	In Press
Schools:	Chemistry
Additional Information:	License information from Publisher: LICENSE 1: URL: https://creativecommons.org/licenses/by/3.0/, Start Date: 2024-10-30
Publisher:	Royal Society of Chemistry
ISSN:	2044-4753
Date of First Compliant Deposit:	4 November 2024
Date of Acceptance:	25 October 2024
Last Modified:	04 Nov 2024 10:45
URI:	https://orca.cardiff.ac.uk/id/eprint/173630

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