On the Completeness of Three-Dimensional Electron Diffraction Data for Structural Analysis of Metal-Organic Frameworks

التفاصيل البيبلوغرافية
العنوان: On the Completeness of Three-Dimensional Electron Diffraction Data for Structural Analysis of Metal-Organic Frameworks
المؤلفون: Zhehao Huang, Weibin Liang, Paolo Falcaro, Haoquan Zheng, Taimin Yang, Francesco Carraro, Meng Ge, Xiaodong Zou, Christian J. Doonan, Yanzhi Wang
بيانات النشر: American Chemical Society (ACS), 2021.
سنة النشر: 2021
مصطلحات موضوعية: Data collection, Materials science, 010405 organic chemistry, Resolution (electron density), Crystal structure, 010402 general chemistry, 01 natural sciences, 0104 chemical sciences, Electron diffraction, Completeness (order theory), Physical and Theoretical Chemistry, Biological system, Throughput (business), Zeolitic imidazolate framework, Monoclinic crystal system
الوصف: Three-dimensional electron diffraction (3DED) has been proven as an effective and accurate method for structure determination of nano-sized crystals. In the past decade, the crystal structures of various new complex metal-organic frameworks (MOFs) have been revealed by 3DED, which has been the key to understand their properties. However, due to the design of transmission electron microscopes (TEMs), one drawback of 3DED experiments is the limited tilt range of goniometer, which often leads to incomplete 3DED data, particularly when the crystal symmetry is low. This drawback can be overcome by high throughput data collection using continuous rotation electron diffraction (cRED), where data from a large number of crystals can be collected and merged. Here, we investigate the effects of improving completeness on structural analysis of MOFs. We use ZIF-EC1, a zeolitic imidazolate framework (ZIF), as an example. ZIF-EC1 crystallizes in a monoclinic system with a plate-like morphology. cRED data of ZIF-EC1 with different completeness and resolution were analyzed. The data completeness increased to 92.0% by merging ten datasets. Although the structures could be solved from individual datasets with a completeness as low as 44.5% and refined to a high precession (better than 0.04 Å), we demonstrate that a high data completeness could improve the structural model, especially on the electrostatic potential map. We further discuss the strategy adopted during data merging. We also show that ZIF-EC1 doped with cobalt can act as an efficient electrocatalyst for oxygen reduction reaction.
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c7fd4e24557ddff1a8ee21271ab5209d
https://doi.org/10.26434/chemrxiv.14213966
حقوق: OPEN
رقم الأكسشن: edsair.doi.dedup.....c7fd4e24557ddff1a8ee21271ab5209d
قاعدة البيانات: OpenAIRE