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

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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… Click to show full 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.

Keywords: combined spectroscopic; computational study; study optimising; optimising catalyst; spectroscopic computational; hydrocarbon transformations

Journal Title: Chemical communications
Year Published: 2022

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