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

Matthew E. Potter; J. J.M. Le Brocq; A. E. Oakley; H. Cavaye; Bart D. Vandegehuchte; Robert Raja

doi:10.1039/d2cc02003c

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

Matthew E. Potter, J. J.M. Le Brocq, A. E. Oakley, H. Cavaye, Bart D. Vandegehuchte, Robert Raja

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

1 Citation (SciVal)

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.

Original language	English
Pages (from-to)	10659-10662
Number of pages	4
Journal	Chemical Communications
Volume	58
Issue number	76
Early online date	23 Aug 2022
DOIs	https://doi.org/10.1039/d2cc02003c
Publication status	Published - 23 Aug 2022

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Catalysis
Ceramics and Composites
General Chemistry
Surfaces, Coatings and Films
Metals and Alloys
Materials Chemistry

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AU - Cavaye, H.

AU - Vandegehuchte, Bart D.

AU - Raja, Robert

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

Abstract

ASJC Scopus subject areas

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