High-throughput structure determination of polycrystalline functional materials:a platform for automated 3DED/MicroED data collection

作     者：Zhenghan Zhang Zhengyin Liang Chao Ma Cong Lin Jian Li 

作者机构：State Key Laboratory of Coordination ChemistrySchool of Chemistry and Chemical EngineeringNanjing UniversityNanjing 210023China Department of Mechanical EngineeringThe Hong Kong Polytechnic UniversityHong Kong 99077China 

出 版 物：《Science China Chemistry》 (中国科学（化学英文版）)

年 卷 期：2024年第67卷第12期

页      面：4158-4166页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 

基　　金：supported by the National Natural Science Foundation of China(22371121) the Natural Science Foundation of Jiangsu Province(BK20230772) the Fundamental Research Funds for Central Universities of China(020514380306) 

主　　题：3DED/MicroED high-throughput structure determination mixed phase porous materials 

摘      要：Structure determination plays the most crucial role in the discovery of novel functional materials,because only by knowing the intrinsic structures can we accurately and completely understand their properties and ***,most new materials are obtained in polycrystalline form or even as mixtures with multiple phases when first synthesized,presenting significant challenges in their structure determination and phase ***,the developed three-dimensional electron diffraction(3DED/MicroED)has provided a promising solution to overcome these *** this study,we have constructed a state-of-the-art 3DED/MicroED data acquisition equipment by integrating a hybrid-pixel detector with a script developed for Serial EM,and thus successfully developed an automated 3DED/MicroED method for the high-throughput structure *** demonstrate its effectiveness,a multiphase sample with complex porous structures is employed,showcasing that individual phases and their structures can be identified and determined,*** remarkable finding is the identification of an impurity metal-organic framework(MOF)that is completely invisible to traditional powder X-ray diffraction in a supposedly“purecommercial MOF ***,our method also enables the atomic-resolution structure determination of flexible covalent organic framework materials,which are highly sensitive to electron ***,a new microporous aluminoborate is discovered using this rapid structure determination *** experimental results highlight the enormous potential of our 3DED/MicroED method in the field of new materials discovery,offering a powerful tool for the structure determination of polycrystalline functional materials.