AI-Guided Design and Property Prediction for Zeolites and Nanoporous Materials

1 The Confluence of Organo-Cations, Inorganic Species, and Molecular Modeling on the Discovery of New Zeolite Structures and Compositions

Christopher M. Lew, Dan Xie, Joel E. Schmidt, Saleh Elomari, Tracy M. Davis, and Stacey I. Zones

Chevron Technical Center, Richmond, California, USA

1.1 Introduction

The use of quaternary ammonium cations as organic structure-directing agents (OSDAs) in zeolite synthesis dates back to well over half a century. They are perhaps the greatest driver in discovering new zeolite frameworks and compositions, but at the same time are limited by their cost, which can prevent economic commercial-scale production of new materials [1]. There are already many fine reviews on zeolite synthesis and structure direction, and Table 1.1 contains a part of a non-exhaustive list of these. The purpose of this review is to highlight a subset of zeolite synthesis reactions where subtle changes in the synthesis variables lead to new structures and compositions. Moreover, we elucidate the role of molecular modeling to help us understand the results and to guide new experiments. While many materials found with these minor perturbations tend to be difficult to access synthetically, their unique properties can give them superior performance in numerous applications, which can catapult them from a laboratory curiosity to a high-demand commercial product. Perhaps there is no better modern example of this than the use of SSZ-13 as an automotive deNO_x catalyst, and the story ...