Enhanced Framework Rigidity of a Zeolitic Metal-Azolate via Ligand Substitution
AbstractThe elastic properties of a zeolitic metal-azolate framework, Zn(mtz)2 (MAF-7, mtz− = 3-methyl-1,2,4-triazolate), have been examined from the view point of the first principles calculations and experiments. Our results demonstrate that the three independent elastic constants of MAF-7 are about 5.0–73.3% higher than those of ZIF-8, though they are isomorphic. The electron-donating effect of the nitrogen atom at the 2-position in mtz- ring dominantly accounts for such a prominent difference. The detailed analysis of the full elastic tensors reveals that the volume moduli, shear moduli, and Poisson’s ratios of MAF-7 are about 3.4% to 20.1%, 3.2% to 20.6%, and −30.3% to 12.3% higher than those of ZIF-8. The underlying structural reasons were discussed to explain the anisotropic difference of those properties. Moreover, the conclusion deduced from first-principle calculations was also been verified by nanoindentation and high-pressure synchrotron X-ray diffraction measurements. View Full-Text
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Gao, H.; Wei, W.; Dong, L.; Feng, G.; Jiang, X.; Wu, R.; Lin, Z.; Li, W. Enhanced Framework Rigidity of a Zeolitic Metal-Azolate via Ligand Substitution. Crystals 2017, 7, 99.
Gao H, Wei W, Dong L, Feng G, Jiang X, Wu R, Lin Z, Li W. Enhanced Framework Rigidity of a Zeolitic Metal-Azolate via Ligand Substitution. Crystals. 2017; 7(4):99.Chicago/Turabian Style
Gao, Hongqiang; Wei, Wenjuan; Dong, Liyuan; Feng, Guoqiang; Jiang, Xingxing; Wu, Rong; Lin, Zheshuai; Li, Wei. 2017. "Enhanced Framework Rigidity of a Zeolitic Metal-Azolate via Ligand Substitution." Crystals 7, no. 4: 99.
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