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.