期刊
CHEMISTRY OF MATERIALS
卷 28, 期 16, 页码 5721-5732出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.chemmater.6b01956
关键词
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资金
- Fund for Scientific Research Flanders (FWO)
- Research Board of Ghent University (BOF)
- BELSPO [IAP/7/05]
- European Union's Horizon research and innovation programme [647755-DYNPOR]
- training network [DEFNET-Defect Network Materials Science and Engineering]
In this Article, we present a molecular-level understanding of the experimentally observed loss of crystallinity in UiO-66-type metal organic frameworks, including the pristine UiO-66 to-68 as well as defect-containing UiO-66 materials, under the influence of external pressure. This goal is achieved by constructing pressure-versus-volume profiles at finite temperatures using a thermodynamic approach relying on ab initio derived force fields. On the atomic level, the phenomenon is reflected in a sudden drop in the number of symmetry operators for the crystallographic unit cell because of the disordered displacement of the organic linkers with respect to the inorganic bricks. For the defect-containing samples, a reduced mechanical stability is observed, however, critically depending on the distribution of these defects throughout the material, hence demonstrating the importance of judiciously characterizing defects in these materials.
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