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.