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.