Analysis of Al site-directing ability of organic structure-directing agents in FER and CHA zeolites: a computational exploration of energetic preferences

Kota Oishi; Koki Muraoka; Akira Nakayama

doi:10.1039/d3cc01779f

Analysis of Al site-directing ability of organic structure-directing agents in FER and CHA zeolites: a computational exploration of energetic preferences

Chem Commun (Camb). 2023 Jul 18;59(58):8953-8956. doi: 10.1039/d3cc01779f.

Authors

Kota Oishi¹, Koki Muraoka¹, Akira Nakayama¹

Affiliation

¹ Department of Chemical System Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan. muraok_k@chemsys.t.u-tokyo.ac.jp.

PMID: 37376997
DOI: 10.1039/d3cc01779f

Abstract

This study explores the control of Al location in zeolites by organic structure-directing agents (OSDAs) using atomistic simulations. We examine several zeolite-OSDA complexes to quantify the Al site-directing ability. The results show that OSDAs induce different energetic preferences to direct Al at certain locations. In particular, these effects can be enhanced by OSDAs with N-H moieties. Our findings will be useful for the development of novel OSDAs that can modulate Al site-directing properties.