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Computational Prediction of the Phase Transformation of Two As‐Synthesized Oxyfluorinated Compounds into the Zeotype CHA Forms
Author(s) -
Girard Stéphanie,
Tuel Alain,
MellotDraznieks Caroline,
Férey Gérard
Publication year - 2002
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/1521-3773(20020315)41:6<972::aid-anie972>3.0.co;2-5
Subject(s) - calcination , microporous material , transformation (genetics) , lattice energy , phase (matter) , chemical engineering , chemistry , lattice (music) , fluorite , dehydration , materials science , combinatorial chemistry , crystallography , crystal structure , organic chemistry , catalysis , physics , biochemistry , gene , acoustics , engineering
Computer calcination : The phase transformation of two as‐synthesized fluorinated inorganic compounds into their related microporous structures upon calcination (see scheme) is predicted by using lattice energy minimizations, successfully capturing in one step dehydration, defluorination, and template elimination.