Analysis and Augmentation of Guest-Host Interaction Energy Models as CHA and AEI Zeolite Crystallization Phase Predictors

C Waitt and XY Gao and R Gounder and A Debellis and S Prasad and A Moini and WF Schneider, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 22740-22751 (2023).

DOI: 10.1021/acs.jpcc.3c05421

The guest-host interaction energy (GHIE) is often used as a predictor of the tendency of organic structure-directing agents (OSDAs) to promote the crystallization of a particular zeolite topology. Here, we explore the reliability of the GHIE to predict OSDA preferences for CHA versus AEI, chosen because they have similar pore volumes, are constructed from the same secondary building units, perform similar chemistries, and are crystallized by similar OSDAs. We show that predictions are sensitive to the choice of energy model and sampling method for some sets of OSDAs. We explore a set of secondary descriptors derived from the OSDA molecular size and shape and show that a combination of GHIE and the asymmetry index provides the most robust predictions.

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