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Combined spectroscopic and computational study for optimising catalyst design in hydrocarbon transformations

Combined spectroscopic and computational study for optimising catalyst design in hydrocarbon transformations
Combined spectroscopic and computational study for optimising catalyst design in hydrocarbon transformations
Molecular interactions of hydrocarbons within the confined pores of heterogeneous catalysts can influence reaction pathways, which play a crucial role in determining the overall efficacy of catalytic transformations. We probe the interactions of n-butane with a solid-acid zeolite, mordenite, combining inelastic neutron scattering with DFT calculations. This reveals that the solid-acid sites within mordenite induce a conformer change, which could be key in designing optimised catalysts, for hydrocarbon transformations.
1359-7345
10659-10662
Potter, Matthew E.
34dee7dc-2f62-4022-bb65-fc7b7fb526d2
Le Brocq, J. J.M.
73d7268b-7d1a-4f5d-a9e1-6a926fc9ee1d
Oakley, A. E.
78ad819d-33bb-4c77-af90-9dcc96ed52e0
Cavaye, H.
3f045b3e-7dcf-47e2-962f-b583714137df
Vandegehuchte, Bart D.
c102634f-27ac-4ab6-be84-25fa8c14f7fd
Raja, Robert
74faf442-38a6-4ac1-84f9-b3c039cb392b
Potter, Matthew E.
34dee7dc-2f62-4022-bb65-fc7b7fb526d2
Le Brocq, J. J.M.
73d7268b-7d1a-4f5d-a9e1-6a926fc9ee1d
Oakley, A. E.
78ad819d-33bb-4c77-af90-9dcc96ed52e0
Cavaye, H.
3f045b3e-7dcf-47e2-962f-b583714137df
Vandegehuchte, Bart D.
c102634f-27ac-4ab6-be84-25fa8c14f7fd
Raja, Robert
74faf442-38a6-4ac1-84f9-b3c039cb392b

Potter, Matthew E., Le Brocq, J. J.M., Oakley, A. E., Cavaye, H., Vandegehuchte, Bart D. and Raja, Robert (2022) Combined spectroscopic and computational study for optimising catalyst design in hydrocarbon transformations. Chemical communications (Cambridge, England), 58 (76), 10659-10662. (doi:10.1039/d2cc02003c).

Record type: Article

Abstract

Molecular interactions of hydrocarbons within the confined pores of heterogeneous catalysts can influence reaction pathways, which play a crucial role in determining the overall efficacy of catalytic transformations. We probe the interactions of n-butane with a solid-acid zeolite, mordenite, combining inelastic neutron scattering with DFT calculations. This reveals that the solid-acid sites within mordenite induce a conformer change, which could be key in designing optimised catalysts, for hydrocarbon transformations.

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Accepted/In Press date: 23 August 2022
Published date: 28 September 2022
Additional Information: Publisher Copyright: © 2022 The Royal Society of Chemistry.

Identifiers

Local EPrints ID: 471464
URI: http://eprints.soton.ac.uk/id/eprint/471464
ISSN: 1359-7345
PURE UUID: 32b8e075-ab76-47e3-a608-e38fef87579f
ORCID for Matthew E. Potter: ORCID iD orcid.org/0000-0001-9849-3306
ORCID for J. J.M. Le Brocq: ORCID iD orcid.org/0000-0001-5534-8053
ORCID for A. E. Oakley: ORCID iD orcid.org/0000-0002-5489-9424
ORCID for Robert Raja: ORCID iD orcid.org/0000-0002-4161-7053

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Date deposited: 08 Nov 2022 18:53
Last modified: 17 Mar 2024 03:07

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Contributors

Author: J. J.M. Le Brocq ORCID iD
Author: A. E. Oakley ORCID iD
Author: H. Cavaye
Author: Bart D. Vandegehuchte
Author: Robert Raja ORCID iD

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