Mohamed Saad Aldin, Kim Yeongjin, Lee Junkee, Choe Wonyoung, Kim Jihan
Department of Chemical and Biomolecular Engineering, Korea Advanced Institute of Science and Technology (KAIST), Daejeon 34141, Korea.
Department of Chemistry, Ulsan National Institute of Science and Technology, Ulsan 44919, Republic of Korea.
Inorg Chem. 2022 Jun 27;61(25):9702-9709. doi: 10.1021/acs.inorgchem.2c01171. Epub 2022 Jun 14.
Many metal-organic frameworks (MOFs) suffer from stability issues as they can be easily amorphized from various external stimuli. In particular, it is common to observe structural collapse during the activation process of removing the synthesis solvent. In this study, we conduct high-throughput computational analysis that focuses on the activation status of MOFs that possess copper paddlewheel metal nodes. From the analysis, various mechanical properties (e.g., bulk, Young's, and shear moduli) were found to be good predictors for collapse. Furthermore, we have identified anomaly MOFs with good mechanical stability that were previously reported to collapse. Accordingly, the activation process was reattempted with improved techniques, and one of these MOFs was successfully activated.
许多金属有机框架材料（MOF）存在稳定性问题，因为它们很容易因各种外部刺激而发生非晶化。特别是，在去除合成溶剂的活化过程中，经常会观察到结构坍塌。在本研究中，我们进行了高通量计算分析，重点关注具有铜桨轮金属节点的MOF的活化状态。通过分析发现，各种力学性能（如体积模量、杨氏模量和剪切模量）是坍塌的良好预测指标。此外，我们还识别出了一些先前报道会坍塌但具有良好机械稳定性的异常MOF。因此，我们采用改进技术重新尝试活化过程，其中一种MOF成功被活化。
