Unraveling the bond structure, porosity, and mechanical properties amorphous ZIF-4 and its topological equivalents: Large scale ab initio calculations
Source abstract
Abstract
Four large-scale amorphous zeolite imidazolate frameworks (a-ZIFs) have been constructed based on the continuous random network model. Structural properties correlation (SPC) between the mechanical properties and structural order (short-range, mid-range, or long-range orders) of ZIFs samples have been investigated by well-defined density functional theory calculations. The results demonstrated the effect of short-range and mid-range local order on the mechanical properties of the a-ZIFs, respectively. By combining different metal nodes and organic ligands, the porosity of a-ZIFs can be dramatically changed, leading to changes in Young’s modulus and shear modulus. The most important, SPC between structural order and mechanical properties of a-ZIFs is established, which will pave the way to designing high-strength and toughness ZIF-based glass.
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Research context
OpenAlex topics: Metal-Organic Frameworks: Synthesis and Applications · X-ray Diffraction in Crystallography · Magnetism in coordination complexes
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
State Key Laboratory of Silicate Materials for Architectures, Wuhan University of Technology 1 , Wuhan 430070, China
Nano Center Indonesia, Jalan Raya PUSPIPTEK 2 , South Tangerang, Banten 15314, Indonesia
School of Chemistry and Environmental Engineering, Wuhan Institute of Technology 3 , Wuhan 430205, China
State Center for International Cooperation on Designer Low-Carbon and Environmental Materials (CDLCEM), School of Materials Science and Engineering, Zhengzhou University 4 , Zhengzhou 450001, Henan, China
Funding
National Natural Science Foundation of China
References (64)
Show source-provided references
1. MOF thin films: Existing and future applications10.1039/c0cs00147c ↗
2. MOF positioning technology and device fabrication10.1039/c4cs00089g ↗
3. MOF-based membranes for gas separations10.1021/acs.chemrev.0c00119 ↗
4. MOF based engineered materials in water remediation: Recent trends10.1016/j.jhazmat.2020.123605 ↗
5. Mechanical properties of dense zeolitic imidazolate frameworks (ZIFs): A high-pressure X-ray diffraction, nanoindentation and computational study of the zinc framework Zn(Im)2, and its lithium–Boron analogue, LiB(Im)410.1002/chem.201001415 ↗
6. Chemical structure, network topology, and porosity effects on the mechanical properties of Zeolitic Imidazolate Frameworks10.1073/pnas.1003205107 ↗
7. Mechanical properties of hybrid inorganic–organic framework materials: Establishing fundamental structure-property relationships10.1039/c0cs00163e ↗
8. Research Update: Mechanical properties of metal-organic frameworks - influence of structure and chemical bonding10.1063/1.4904966 ↗
9. Mechanical tunability via hydrogen bonding in metal-organic frameworks with the perovskite architecture10.1021/ja500618z ↗
10. Bottom-up formation of carbon-based structures with multilevel hierarchy from MOF-guest polyhedra10.1021/jacs.8b02411 ↗
11. The thermal stability of metal-organic frameworks10.1016/j.ccr.2020.213388 ↗
12. Structure and properties of an amorphous metal-organic framework10.1103/PhysRevLett.104.115503 ↗
13. Facile mechanosynthesis of amorphous zeolitic imidazolate frameworks10.1021/ja206082s ↗
14. Amorphous metal-organic frameworks10.1021/ar5000314 ↗
15. Combined experimental and computational NMR study of crystalline and amorphous zeolitic imidazolate frameworks10.1039/c5cp02552d ↗
16. Hybrid glasses from strong and fragile metal-organic framework liquids10.1038/ncomms9079 ↗
17. Zinc(ii) and cadmium(ii) amorphous metal-organic frameworks (aMOFs): Study of activation process and high-pressure adsorption of greenhouse gases10.1039/D1RA02938J ↗
18. Synthesis of a novel amorphous metal organic framework with hierarchical porosity for adsorptive gas separation10.1016/j.micromeso.2020.110600 ↗
19. Topochemical conversion of a dense metal-organic framework from a crystalline insulator to an amorphous semiconductor10.1039/c4sc03295k ↗
20. Broad mid-infrared luminescence in a metal–organic framework glass10.1021/acsomega.9b01559 ↗
21. Optical properties of a melt-quenched metal–organic framework glass10.1364/ol.44.001623 ↗
22. Amorphous metal-organic frameworks for drug delivery10.1039/c5cc05237h ↗
23. Drug delivery and controlled release from biocompatible metal-organic frameworks using mechanical amorphization10.1039/c6tb02025a ↗
24. A metal-organic framework with ultrahigh glass-forming ability10.1126/sciadv.aao6827 ↗
25. Meltable mixed-linker zeolitic imidazolate frameworks and their microporous glasses: From melting point engineering to selective hydrocarbon sorption10.1021/jacs.9b05558 ↗
26. Pressure promoted low-temperature melting of metal-organic frameworks10.1038/s41563-019-0317-4 ↗
27. Phase diagrams of liquid-phase mixing in multi-component metal-organic framework glasses constructed by quantitative elemental nano-tomography10.1063/1.5120093 ↗
28. Mechanical properties and processing techniques of bulk metal-organic framework glasses10.1021/jacs.8b11357 ↗
29. Observation of indentation-induced shear bands in a metal-organic framework glass10.1073/pnas.2000916117 ↗
30. Ultrahigh-field 67Zn NMR reveals short-range disorder in zeolitic imidazolate framework glasses10.1126/science.aaz0251 ↗
31. Pressure-induced amorphization, mechanical and electronic properties of zeolitic imidazolate framework (ZIF-8)10.1016/j.matchemphys.2019.122222 ↗
32. Liquid metal-organic frameworks10.1038/nmat4998 ↗
33. Bond switching is responsible for nanoductility in zeolitic imidazolate framework glasses10.1039/d1dt00096a ↗
34. Structural investigations of amorphous metal-organic frameworks formed via different routes10.1039/c7cp08508g ↗
35. Structure of metal–organic framework glasses by ab initio molecular dynamics10.1021/acs.chemmater.0c02950 ↗
36. The deformation of short-range order leading to rearrangement of topological network structure in zeolitic imidazolate framework glasses10.1016/j.isci.2022.104351 ↗
37. Metal–organic framework glasses possess higher thermal conductivity than their crystalline counterparts10.1021/acsami.0c02310 ↗
38. Structural, electronic, and dielectric properties of a large random network model of amorphous zeolitic imidazolate frameworks and its analogues10.1111/jace.16308 ↗
39. Structural, electronic and optical properties of a large random network model of amorphous SiO2 glass10.1016/j.jnoncrysol.2013.04.049 ↗
40. Structure and electronic properties of a continuous random network model of an amorphous zeolitic imidazolate framework (a-ZIF)10.1021/acs.jpcc.6b06337 ↗
41. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set10.1103/physrevb.54.11169 ↗
42. Generalized gradient approximation made simple10.1103/physrevlett.77.3865 ↗
43. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu10.1063/1.3382344 ↗
44. ElAM: A computer program for the analysis and representation of anisotropic elastic properties10.1016/j.cpc.2010.08.033 ↗
45. Solvent-Induced single crystal to single crystal transformation and complete metal exchange of a pyrene-based metal–organic framework10.1021/cg401887b ↗
46. Opening the gate: Framework flexibility in ZIF-8 explored by experiments and simulations10.1021/ja202154j ↗
47. Development of a force field for zeolitic imidazolate framework-8 with structural flexibility10.1063/1.4729314 ↗
48. Evidence of pressure enhanced CO2 storage in ZIF-8 probed by FTIR spectroscopy10.1021/ja403635b ↗
49. Metal−Organic frameworks provide large negative thermal expansion behavior10.1021/jp075389s ↗
50. Mercury CSD 2.0 - New features for the visualization and investigation of crystal structures10.1107/s0021889807067908 ↗
51. Necessary and sufficient elastic stability conditions in various crystal systems10.1103/physrevb.90.224104 ↗
52. Quantum mechanical predictions to elucidate the anisotropic elastic properties of zeolitic imidazolate frameworks: ZIF-4 vs. ZIF-zni10.1039/c4ce01564a ↗
53. Unraveling the electronic structure, mechanical, and dielectric properties of ZnPurBr-MOF: Ab initio calculations10.1063/5.0022647 ↗
54. Exceptionally low shear modulus in a prototypical imidazole-based metal-organic framework10.1103/PhysRevLett.108.095502 ↗
55. Explaining the mechanical mechanisms of zeolitic metal–organic frameworks: Revealing auxeticity and anomalous elasticity10.1039/c5dt03514g ↗
56. Negative linear compressibility of a metal–organic framework10.1021/ja305196u ↗
57. Melting of zeolitic imidazolate frameworks with different topologies: Insight from first-principles molecular dynamics10.1021/acs.jpcc.8b00385 ↗
58. Densification of a continuous random network model of amorphous SiO2 glass10.1039/c3cp53192a ↗
59. XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals10.1080/14786440808520496 ↗
60. The elastic properties, elastic models and elastic perspectives of metallic glasses10.1016/j.pmatsci.2011.07.001 ↗
61. Interplay between defects, disorder and flexibility in metal-organic frameworks10.1038/nchem.2691 ↗
62. Defects in metal–organic frameworks: A compromise between adsorption and stability?10.1039/c5dt04330a ↗
63. Defect-dependent colossal negative thermal expansion in UiO-66(Hf) metal-organic framework10.1039/c5cp01307k ↗
64. Defect-engineered metal–organic frameworks10.1002/anie.201411540 ↗