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Journal articles
Zeolitic imidazole frameworks: structural and energetics trends compared with their zeolite analogues
Abstract : We use periodic DFT calculations to compute the total energy of known zeolitic imidazole frameworks (ZIFs) together with those of hypothetical porous ZIFs. We show that the total energy of ZIFs decreases with increasing density, in a similar fashion to the alumino-silicate zeolites, but with a more complex energy landscape. The computational evaluation of the stability of hypothetical ZIFs is useful in the search for viable synthesis targets. Our results suggest that a number of hitherto undiscovered nanoporous topologies should be amenable to synthesis (CAN, ATN) and that even the most open framework types might be obtained with appropriately substituted ligands.
Cited literature [21 references]
https://hal.archives-ouvertes.fr/hal-02142934
Contributor : François-Xavier Coudert <>
Submitted on : Wednesday, May 29, 2019 - 12:02:26 AM
Last modification on : Monday, January 4, 2021 - 12:14:13 PM
Contributor : François-Xavier Coudert <>
Submitted on : Wednesday, May 29, 2019 - 12:02:26 AM
Last modification on : Monday, January 4, 2021 - 12:14:13 PM
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