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On the completeness of three-dimensional electron diffraction data for structural analysis of metal-organic frameworks
Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).ORCID iD: 0000-0001-9296-2423
Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
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2021 (English)In: Faraday discussions, ISSN 1359-6640, E-ISSN 1364-5498, Vol. 231Article in journal (Refereed) Published
Abstract [en]

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 goniometers, 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 precision (better than 0.04 angstrom), 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 reactions.

Place, publisher, year, edition, pages
2021. Vol. 231
National Category
Inorganic Chemistry
Identifiers
URN: urn:nbn:se:su:diva-195367DOI: 10.1039/D1FD00020AISI: 000669964900001OAI: oai:DiVA.org:su-195367DiVA, id: diva2:1584963
Available from: 2021-08-15 Created: 2021-08-15 Last updated: 2022-09-15Bibliographically approved
In thesis
1. On the accuracy of crystal structural analysis and the potential of unraveling structural details by 3D electron diffraction
Open this publication in new window or tab >>On the accuracy of crystal structural analysis and the potential of unraveling structural details by 3D electron diffraction
2021 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

Knowing the atomic crystal structures of ordered porous solids is essential in understanding their behaviors and properties, developing new applications, and designing new porous materials. Electrons have a much shorter wavelength and much stronger interaction with atoms in a crystal compared with X-ray. Therefore, electron crystallography can effectively determine the structures of nano- and micro-sized crystals. Three-dimensional electron diffraction (3D ED) methods have been developed for the structure determination of various types of complex crystal structures. Continuous rotation electron diffraction (cRED) has unique aspects in both fast data collection and accurate structure determination. 

This thesis focused on the accuracy of crystal structure analysis and the potential of unraveling structural details by cRED. The cRED method was first applied for the ab initio structure determination of a beam-sensitive biocomposite metal-organic framework (MOF), BSA@ZIF-CO3-1. The atomic structure of BSA@ZIF-CO3-1 obtained by cRED was the same compared to that obtained by single crystal X-ray diffraction (SCXRD). Accurate atomic structures could be obtained by cRED. The sample of BSA@ZIF-CO3-1 was initially regarded as a pure new phase, however, during the cRED data collection and processing procedure, two distinct crystal systems and unit cells were revealed. BSA@ZIF-CO3-1  was identified as the major phase in the sample, and a new MOF, denoted ZIF-EC1, as the minor phase. ZIF-EC1 has a dense 3D framework with high N and Zn densities, which is a promising candidate for electrocatalysis. The discovery of ZIF-EC1 was followed by investigating the effects of improving 3D ED data completeness on the structural analysis. I successfully solved the structures of ZIF-EC1 from each individual dataset with the lowest completeness of 44.5% and refined to a high precession (better than 0.04 Å). Then I merged ten datasets to obtain a high data completeness, the structural model is improved, peaks appear more spherical in the electrostatic potential maps. 

The next part of this thesis was focused on unraveling structural details. By applying cRED, each non-Hydrogen atom from guest molecules can be separately localized from the difference Fourier map for two open framework germanates, SU-8 and SU-68. The atomic structure of both the framework and the guest molecules obtained by cRED is as reliable and accurate as that obtained by SCXRD. In the last part, the application of cRED into determining structures for new materials are highlighted. The structure of two new MOFs, Cd-MOF and Pb-MOF are successfully determined by cRED.

Place, publisher, year, edition, pages
Stockholm: Department of Materials and Environmental Chemistry, Stockholm University, 2021. p. 73
Keywords
electron crystallography, three-dimensional electron diffraction, metal-organic framework, open-framework germanates, guest molecules
National Category
Inorganic Chemistry
Research subject
Inorganic Chemistry
Identifiers
urn:nbn:se:su:diva-195371 (URN)978-91-7911-578-4 (ISBN)978-91-7911-579-1 (ISBN)
Public defence
2021-09-29, online via Zoom, public link is available at the department website, Stockholm, 10:00 (English)
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Supervisors
Available from: 2021-09-06 Created: 2021-08-15 Last updated: 2022-02-25Bibliographically approved

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Ge, MengYang, TaiminZou, XiaodongHuang, Zhehao

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