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

Zeolite synthesis can be a tricky process due to the interactions between inorganic species, organic structure-directing agents, and processing conditions. Our understanding of the underlying mechanisms at work is further obscured by the complex interplay between thermodynamics and kinetics. Molecular modeling can help guide the direction of syntheses, although true a priori prediction of zeolite products is still an elusive goal. These synthesis variables are often interconnected, and modification to one must be made with consideration to trends identified in others. Important inorganic conditions include heteroatom type and content, reagent sources, alkali and total hydroxide content, mineralizing agent, and the role of water. The use of organics in the synthesis gel creates additional opportunities for directing a specific zeolite structure, templating, space-filling, and charge compensation, and the enormous variety of shapes and sizes of these organics can be both daunting and exciting. Molecular modeling is especially useful for predicting the interaction energies between these organics and the inorganic framework, and it has helped shape our interpretation of observed experimental results. Finally, the way in which zeolite research is carried out using high throughput, automation, and data mining will be critical to making step-change advancements in the field of zeolite synthesis.