Towards Predicting the Sequential Appearance of Zeolitic Imidazolate Frameworks Synthesized by Mechanochemistry

Towards Predicting the Sequential Appearance of Zeolitic Imidazolate Frameworks Synthesized by Mechanochemistry

We use computational materials methods to study the sequential appearance of zinc-based zeolitic imidazolate frameworks (ZIFs) generated in the mechanochemical conversion process. We consider nine ZIF topologies, namely RHO, ANA, QTZ, SOD, KAT, DIA, NEB, CAG and GIS, combined with the two ligands 2-...

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Bibliographic Details
Main Authors: Mohamed Cherif, Gaixia Zhang, Yang Gao, Shuhui Sun, François Vidal
Format: Article
Language:English
Published: MDPI AG 2022-03-01
Series:Molecules
Subjects:
mechanochemistry
metal organic frameworks
zeolitic imidazolate frameworks
density functional theory
van der Waals interactions
molecular dynamics
Online Access:https://www.mdpi.com/1420-3049/27/6/1946

Internet

https://www.mdpi.com/1420-3049/27/6/1946

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