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

by Stefan Adrian Nastase, Luigi Cavallo
Year: 2023 DOI: https://dx.doi.org/10.2139/ssrn.4516423

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