Published in
Chemical Society of Japan, Chemistry Letters, 7(43), p. 1026-1028, 2014
DOI: 10.1246/cl.140175
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First-principle Calculation Evaluations for MTW-type Zeolite Synthesis Prescriptions
Journal article published in 2014 by
Gang Feng,
Zhang-Hui Lu 
,
Dejin Kong,
Deqin Yang,
Hongli Guo,
Jianwen Liu
,
Dejin Kong,
Deqin Yang,
Hongli Guo,
Jianwen Liu
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Abstract
We present a thermodynamics model to evaluate zeolite synthesis prescriptions with first-principle calculations, which provide quick ways for prescription optimization. Taking MTW-type zeolites as an example, our results indicate that the framework and alkali ions selection follow the order: Al > Fe ≈ Ga > B, Li > Na ≈ K > NH4 > H. These results agree well with the reported experiments.