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  7. Full-field X-ray absorption tomography reveals the chemical structure of defects in metal-organic frameworks

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15 July 2021

Full-field X-ray absorption tomography reveals the chemical structure of defects in metal-organic frameworks

A Three Dimensional View of Chemical Heterogeneities in Defect-Engineered HKUST-1 Crystals
Cryo-full-field XANES computed tomography was used to visualize the presence and distribution of a second coordination polymer of reduced copper coordination within defect-engineered HKUST-1 MOF crystals. Observations encourage a revisitation of the structure-property relationships of defect-engineered MOFs.

Metal-organic frameworks (MOFs) are one of the most compelling class of nanoporous materials due to their immense structural and functional tunability. The introduction of structural defects has emerged as an attractive means to refine the properties of existing MOFs. However, the chemical characterization and localization of such defects in a 3D model is extremely challenging prohibiting to fully rationalize and tune the structure-property relationship of defect-engineered MOFs.

A better understanding of the relationship between defect-engineered MOF synthesis conditions and the structure of the resulting material is essential. Through the use of full-field X-ray absorption near-edge structure microscopy and tomography, we were able to visualize the chemical heterogeneity in defect-engineered HKUST-1 MOF single crystals. Tomographic analysis revealed a spatially non-uniform incorporation of the defective linker, leading to cluster formation of a secondary coordination polymer throughout the crystals. These clusters differ from the surrounding HKUST-1 framework in metal concentration and copper coordination. Although the frequency of clusters is positively correlated with the defective linker concentration in the crystallisation environment, clusters can equally be found in HKUST-1 crystals synthesized in absence of a defective linker. This suggests that secondary coordination polymer formation is associated with a post-synthesis collapse of the MOF lattice driven by an increased density of crystallographic defects and in turn enhanced by the zonation of defective linkers.

The visualisation of heterogeneities, including the detection of secondary phases of reduced copper coordination, within entire defect-engineered MOF crystals, allowed us to provide an unprecedented point of view towards explaining the structure-property relationship of defect-engineered MOFs and introduce full-field X-ray absorption near-edge structure microscopy and tomography as a powerful tool to investigate the chemistry of such important materials and characterize MOFs in the 3D space.

Read the full story

Spatio-Chemical Heterogeneity of Defect-Engineered Metal-Organic Framework Crystals Revealed by Full-Field Tomographic X-ray Absorption Spectroscopy
Dario Ferreira Sanchez, Johannes Ihli, Damin Zhang, Thomas Rohrbach, Patric Zimmerman Jinhee Lee, Camelia N. Borca, Natascha Böhlen, Daniel Grolimund, Jeroen A. van Bokhoven, Marco Ranocchiari
Angewandte Chemie International Edition. 2021; 60(18): 10032-10039
DOI: 10.1002/anie.202013422

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Dr. Marco Ranocchiari
Syncat Group Leader
Laboratory for Catalysis and Sustainable Chemistry
Paul Scherrer Intitute
5232 Villigen-PSI, Switzerland

Dr. Dario Ferreira Sanchez
Beamline scientist @microXAS beamline
Laboratory for Synchrotron Radiation and Femtochemistry
Swiss Light Source, Paul Scherrer Intitute
5232 Villigen-PSI, Switzerland

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Dr. Daniel Grolimund
Paul Scherrer Institut
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E-mail: daniel.grolimund@psi.ch

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