Analysis of Al site-directing ability of organic structure-directing agents in FER and CHA zeolites: a computational exploration of energetic preferences

This study explores the control of Al location in zeolites by organic structure-directing agents (OSDAs) using atomistic simulations. We examine several zeolite-OSDA complexes to quantify the Al site-directing ability. The results show that OSDAs induce different energetic preferences to direct Al at certain locations. In particular, these effects can be enhanced by OSDAs with N-H moieties. Our findings will be useful for the development of novel OSDAs that can modulate Al site-directing properties.