Light Olefin Diffusion during the MTO Process on H-SAPO-34: A Complex Interplay of Molecular Factors

Journal of the American Chemical Society
Pieter CnuddeVeronique Van Speybroeck

Abstract

The methanol-to-olefins process over H-SAPO-34 is characterized by its high shape selectivity toward light olefins. The catalyst is a supramolecular system consisting of nanometer-sized inorganic cages, decorated by Brønsted acid sites, in which organic compounds, mostly methylated benzene species, are trapped. These hydrocarbon pool species are essential to catalyze the methanol conversion but may also clog the pores. As such, diffusion of ethene and propene plays an essential role in determining the ultimate product selectivity. Enhanced sampling molecular dynamics simulations based on either force fields or density functional theory are used to determine how molecular factors influence the diffusion of light olefins through the 8-ring windows of H-SAPO-34. Our simulations show that diffusion through the 8-ring in general is a hindered process, corresponding to a hopping event of the diffusing molecule between neighboring cages. The loading of different methanol, alkene, and aromatic species in the cages may substantially slow down or facilitate the diffusion process. The presence of Brønsted acid sites in the 8-ring enhances the diffusion process due to the formation of a favorable π-complex host-guest interaction. Aromatic ...Continue Reading

References

Jun 1, 1996·Journal of Molecular Graphics·W Smith, T R Forester
May 21, 2003·Accounts of Chemical Research·James F HawJohn B Nicholas
Apr 19, 2013·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Karen HemelsoetVeronique Van Speybroeck
Jul 24, 2014·Chemical Society Reviews·Veronique Van SpeybroeckMichel Waroquier
May 16, 2015·Chemical Society Reviews·Veronique Van SpeybroeckC Richard A Catlow
Oct 16, 2018·ACS Catalysis·Pieter CnuddeVeronique Van Speybroeck

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Citations

Apr 24, 2021·Nature Materials·Yueting SunJin-Chong Tan
May 19, 2021·Proceedings of the National Academy of Sciences of the United States of America·Jiamin YuanAnmin Zheng
Sep 28, 2021·Physical Chemistry Chemical Physics : PCCP·Toyin OmojolaStefan Adrian F Nastase

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