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On the completeness of 3DED data for structural analysis of MOFs.docx (3.39 MB)

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

preprint
submitted on 14.03.2021, 15:57 and posted on 16.03.2021, 06:10 by Meng Ge, Taimin Yang, Yanzhi Wang, Francesco Carraro, Weibin Liang, Christian Doonan, paolo falcaro, Haoquan Zheng, Xiaodong Zou, Zhehao Huang

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.

Funding

Design of new functional inorganic porous materials from "LEGO" building units

Swedish Research Council

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Nanoporous Materials: from Synthesis and Structure to Catalysis

Swedish Research Council

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the Swedish Research Council Formas (2020-00831, Z.H.)

Transition metal catalyst spiral structure and catalytic mechanism

National Natural Science Foundation of China

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Preparation and Catalytic Performance of Multistage Porous Metal-Organic Framework Materials Based on Coordination Polymer Templates

National Natural Science Foundation of China

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History

Email Address of Submitting Author

meng.ge@mmk.su.se

Institution

Stockholm University

Country

Sweden

ORCID For Submitting Author

0000-0001-9296-2423

Declaration of Conflict of Interest

There are no conflicts to declare.

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ChemRxiv

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