Experimental and Theoretical Evidence for the Promotional Effect of Acid Sites on the Diffusion of Alkenes through Small-Pore Zeolites


P. Cnudde, E.A. Redekop, W. Dai, N.G. Porcaro, M. Waroquier, S. Bordiga, M. Hunger, L. Li, U. Olsbye, V. Van Speybroeck,

Angew. Chem. Int. Ed. 2021 60, 10016–10022

Prof. Van Speybroeck, Ghent University and colleagues have analyzed the influence of the acid-site density on the diffusion of small alkenes and alkanes in the zeolite H-SAPO-34 (pictured). using molecular dynamics (MD) simulations to probe the "hopping" of individual molecules between neighboring catalyst cages. Pulsed-field gradient NMR spectroscopy was used to measure diffusivities within large model crystallites, and so-called Temporal Analysis of Products (TAP) pulse‐response experiments allowed the researchers to study the adsorption and pore entry in small crystallites. Full paper can be found at https://doi.org/10.1002/anie.202017025