Role of Acid Site Density and Pore Type on the Brønsted Acid Strength of Zeolite H-Zsm-5

19 Pages Posted: 20 Jul 2023

See all articles by Stefan Adrian Nastase

Stefan Adrian Nastase

affiliation not provided to SSRN

Luigi Cavallo

King Abdullah University of Science and Technology (KAUST)

Abstract

The Brønsted acid strength as a function of pore type and distance between acid sites has been investigated using computational techniques. The straight channel was showed to be the most acidic, with the acid site placement of four Si T-sites apart being the most acidic based on the deprotonation energy and NH3 adsorbtion energy. In addition, the ideal acid site configuration for the adsorbtion of ethene and butadiene was analysed. The distance between acid sites was shown to be significant only for butadiene adsorbtion. These observations indicate the aspects leading to aromatics selectivity and help identify the key features controlling zeolite properties.

Keywords: zeolite acidity, acid site configuration, zeolite selectivity

Suggested Citation

Nastase, Stefan Adrian and Cavallo, Luigi, Role of Acid Site Density and Pore Type on the Brønsted Acid Strength of Zeolite H-Zsm-5. Available at SSRN: https://ssrn.com/abstract=4516423 or http://dx.doi.org/10.2139/ssrn.4516423

Stefan Adrian Nastase (Contact Author)

affiliation not provided to SSRN ( email )

No Address Available

Luigi Cavallo

King Abdullah University of Science and Technology (KAUST) ( email )

Thuwal 23955- 6900
Thuwal, 4700
Saudi Arabia

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