Directing Aluminum Atoms into Energetically Favorable Tetrahedral Sites in a Zeolite Framework by Using Organic Structure‐Directing Agents

Abstract The Al location in zeolites can have massive influences on the zeolite properties because it directly correlates with the cationic active sites. Herein, the synthesis of IFR zeolites with controlled Al distribution at different tetrahedral sites (T sites) is reported. The computational calculations suggest that organic structure‐directing agents (OSDAs) used for zeolite synthesis can alter the energetically favorable T sites for Al. Zeolite products synthesized under identical conditions but with different OSDAs are found to have altered fractions of Al at different T sites in accordance with the energies derived from the zeolite–OSDA complexes. Our finding thus provides evidence for the ability of OSDAs to direct Al into more energetically favorable T sites, thereby offering rational synthetic guidelines for the selective placement of Al into specific crystallographic sites.