Daglar Hilal, Gulbalkan Hasan Can, Avci Gokay, Aksu Gokhan Onder, Altundal Omer Faruk, Altintas Cigdem, Erucar Ilknur, Keskin Seda
Department of Chemical and Biological Engineering, Koc University, Rumelifeneri Yolu, Sariyer, 34450, Istanbul, Turkey.
Department of Materials Science and Engineering, Koc University, Rumelifeneri Yolu, Sariyer, 34450, Istanbul, Turkey.
Angew Chem Int Ed Engl. 2021 Mar 29;60(14):7828-7837. doi: 10.1002/anie.202015250. Epub 2021 Mar 1.
Development of computation-ready metal-organic framework databases (MOF DBs) has accelerated high-throughput computational screening (HTCS) of materials to identify the best candidates for gas storage and separation. These DBs were constructed using structural curations to make MOFs directly usable for molecular simulations, which caused the same MOF to be reported with different structural features in different DBs. We examined thousands of common materials of the two recently updated, very widely used MOF DBs to reveal how structural discrepancies affect simulated CH , H , CO uptakes and CH /H separation performances of MOFs. Results showed that DB selection has a significant effect on the calculated gas uptakes and ideal selectivities of materials at low pressure. A detailed analysis on the curated structures was provided to isolate the critical elements of MOFs determining the gas uptakes. Identification of the top-performing materials for gas separation was shown to strongly depend on the DB used in simulations.
可用于计算的金属有机框架数据库（MOF数据库）的发展加速了材料的高通量计算筛选（HTCS），以确定气体储存和分离的最佳候选材料。这些数据库通过结构整理构建，使MOF可直接用于分子模拟，这导致同一MOF在不同数据库中以不同的结构特征被报道。我们研究了两个最近更新且广泛使用的MOF数据库中的数千种常见材料，以揭示结构差异如何影响MOF对CH₄、H₂、CO₂的吸附以及CH₄/H₂分离性能。结果表明，数据库的选择对低压下材料的计算气体吸附量和理想选择性有显著影响。对整理后的结构进行了详细分析，以分离出决定气体吸附量的MOF关键元素。结果表明，用于气体分离的最佳性能材料的识别强烈依赖于模拟中使用的数据库。
Zotero 插件
