Zeolite Phase Selectivity Using the Same Organic Structure-Directing Agent in Fluoride and Hydroxide Media
نویسندگان
چکیده
Force field-based calculations of all-silica zeolites show the role fluoride as a structure-directing agent (SDA). Calculations fully packed organic and SDAs were possible with an updated version zeoTsda software, based on Monte Carlo+Lattice Energy Minimization. Comparison between fluoride-containing fluoride-free using same SDA allowed us to predict which zeolite phase is obtained in hydroxide media also, through new energy decomposition scheme, identify energetic contributions driving synthesis outcome.
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ژورنال
عنوان ژورنال: Journal of Physical Chemistry C
سال: 2022
ISSN: ['1932-7455', '1932-7447']
DOI: https://doi.org/10.1021/acs.jpcc.1c08688