Targeted Synthesis of a Zeolite with Pre-established Framework Topology.

Given their great potential as new industrial catalysts and adsorbents, the search for new zeolite structures is of major importance in nanoporous materials chemistry. However, although innumerable theoretical frameworks have been proposed, none of them have been synthesized by a priori design yet. We generated a library of diazolium-based cations inspired from the organic structure-directing agents (OSDAs) recently reported to give two structurally related zeolites (PST-21 and PST-22) under highly concentrated, excess-fluoride conditions and compared the stabilization energies of each OSDA cation in ten pre-established hypothetical structures. A combination of the ability of the OSDA selected in this way with the excess-fluoride approach has allowed us to crystallize PST-30, the targeted aluminosilicate zeolite structure. We anticipate that our approach, which aims to rationally couple computational predictions of OSDAs with an experimental setup, will advance further development in the synthesis of zeolites with desired properties.