Structural Transitions of the Metal-Oxide Nodes within Metal–Organic Frameworks: On the Local Structures of NU-1000 and UiO-66

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• 作者：Ana E. Platero-Prats ; Andreas Mavrandonakis ; Leighanne C. Gallington ; Yangyang Liu ; Joseph T. Hupp ; Omar K. Farha ; Christopher J. Cramer ; Karena W. Chapman
• 刊名：Journal of the American Chemical Society
• 出版年：2016
• 出版时间：March 30, 2016
• 年：2016
• 卷：138
• 期：12
• 页码：4178-4185
• 全文大小：566K
• ISSN：1520-5126

文摘

In situ pair distribution function (PDF) analyses and density functional theory (DFT) computations are used to probe local structural transitions of M₆O₈ nodes found in two metal organic frameworks (MOFs), NU-1000 and UiO-66, for M = Zr, Hf. Such transitions are found to occur without change to the global framework symmetry at temperatures within a range relevant to many potential MOF applications. For the particular M₆(O)₈ nodes studied here, the observed distortions can be mapped to polymorphic forms known for bulk ZrO₂. In the MOF framework, however, node distortions are found to occur at substantially lower temperature than analogous distortions in bulk ZrO₂ owing to the nanoscale nature of the former.