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High-Throughput Electron Diffraction Reveals a Hidden Novel Metal-Organic Framework for Electrocatalysis
Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).ORCID iD: 0000-0001-9296-2423
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Number of Authors: 122021 (English)In: Angewandte Chemie International Edition, ISSN 1433-7851, E-ISSN 1521-3773, Vol. 60, no 20, p. 11391-11397Article in journal (Refereed) Published
Abstract [en]

Metal-organic frameworks (MOFs) are known for their versatile combination of inorganic building units and organic linkers, which offers immense opportunities in a wide range of applications. However, many MOFs are typically synthesized as multiphasic polycrystalline powders, which are challenging for studies by X-ray diffraction. Therefore, developing new structural characterization techniques is highly desired in order to accelerate discoveries of new materials. Here, we report a high-throughput approach for structural analysis of MOF nano- and sub-microcrystals by three-dimensional electron diffraction (3DED). A new zeolitic-imidazolate framework (ZIF), denoted ZIF-EC1, was first discovered in a trace amount during the study of a known ZIF-CO3-1 material by 3DED. The structures of both ZIFs were solved and refined using 3DED data. ZIF-EC1 has a dense 3D framework structure, which is built by linking mono- and bi-nuclear Zn clusters and 2-methylimidazolates (mIm(-)). With a composition of Zn-3(mIm)(5)(OH), ZIF-EC1 exhibits high N and Zn densities. We show that the N-doped carbon material derived from ZIF-EC1 is a promising electrocatalyst for oxygen reduction reaction (ORR). The discovery of this new MOF and its conversion to an efficient electrocatalyst highlights the power of 3DED in developing new materials and their applications.

Place, publisher, year, edition, pages
2021. Vol. 60, no 20, p. 11391-11397
Keywords [en]
continuous rotation electron diffraction, electrocatalysis, high throughput structural analysis, metal–, organic frameworks, three-dimensional electron diffraction
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:su:diva-193038DOI: 10.1002/anie.202016882ISI: 000637486100001PubMedID: 33682282OAI: oai:DiVA.org:su-193038DiVA, id: diva2:1553774
Available from: 2021-05-10 Created: 2021-05-10 Last updated: 2022-02-25Bibliographically 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)
Opponent
Supervisors
Available from: 2021-09-06 Created: 2021-08-15 Last updated: 2022-02-25Bibliographically approved

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Ge, MengProserpio, Davide M.Zou, XiaodongHuang, Zhehao

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