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Towards Predicting the Sequential Appearance of Zeolitic Imidazolate Frameworks Synthesized by Mechanochemistry
| Content Provider | MDPI |
|---|---|
| Author | Cherif, Mohamed Zhang, Gaixia Gao, Yang Sun, Shuhui Vidal, François |
| Copyright Year | 2022 |
| Description | 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-methylimidazolate and 2-ethylimidazolate. Of the 18 combinations obtained, only six (three for each ligand) were actually observed during the mechanosynthesis process. Energy and porosity calculations based on density functional theory, in combination with the Ostwald rule of stages, were found to be insufficient to distinguish the experimentally observed ZIFs. We then show, using classical molecular dynamics, that only ZIFs withstanding quasi-hydrostatic pressure P ≥ 0.3 GPa without being destroyed were observed in the laboratory. This finding, along with the requirement that successive ZIFs be generated with decreasing porosity and/or energy, provides heuristic rules for predicting the sequences of mechanically generated ZIFs for the two ligands considered. |
| Starting Page | 1946 |
| e-ISSN | 14203049 |
| DOI | 10.3390/molecules27061946 |
| Journal | Molecules |
| Issue Number | 6 |
| Volume Number | 27 |
| Language | English |
| Publisher | MDPI |
| Publisher Date | 2022-03-17 |
| Access Restriction | Open |
| Subject Keyword | Molecules Mechanochemistry Metal Organic Frameworks Zeolitic Imidazolate Frameworks Density Functional Theory Van Der Waals Interactions Molecular Dynamics Hydrostatic Pressure |
| Content Type | Text |
| Resource Type | Article |
