Combined spectroscopic and computational study for optimising catalyst design in hydrocarbon transformations
CHEMICAL COMMUNICATIONS(2022)
摘要
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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关键词
catalyst design,combined spectroscopic,computational study
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