Zeolite Phase Selectivity Using the Same Organic Structure-Directing Agent in Fluoride and Hydroxide Media

Force field-based calculations of all-silica zeolites show the role of fluoride as a structure-directing agent (SDA). Calculations of fully packed organic and fluoride SDAs were possible with an updated version of zeoTsda software, based on Monte Carlo+Lattice Energy Minimization. Comparison between fluoride-containing and fluoride-free calculations using the same organic SDA allowed us to predict which zeolite phase is obtained in fluoride and hydroxide media and also, through a new energy decomposition scheme, identify energetic contributions driving the synthesis outcome.

Automated summary

Force field-based calculations reveal the role of fluoride as a structure-directing agent in all-silica zeolites. By comparing calculations with and without fluoride, the possible zeolite phase in fluoride and hydroxide media can be predicted, and the energy contributions driving the synthesis outcome can be identified through a new energy decomposition scheme.