ISIS Neutron and Muon Source Data Journal
This is a page describing data taken during an experiment at the ISIS Neutron and Muon Source. Information about the ISIS Neutron and Muon Source can be found at https://www.isis.stfc.ac.uk.
Unravelling Local Structure in Fe/Cu-doped ZIF-8 MOFs
Abstract: Fe/Cu-doped ZIF-8 Metal-Organic Frameworks (MOFs) exhibit remarkable robustness, enabling high levels of linker and cluster defectivity upon transition metal incorporation. These specific defects are vital for catalysis, particularly for the Guerbet reaction and CO2 conversion. However, accurately quantifying organic linker vacancies and identifying the local environments of defect-associated hydrogen species remains a challenge, as standard X-ray probes are heavily dominated by the heavier metal clusters. While preliminary data suggest that doped ZIF-8 frameworks are best described by a combination of correlated and uncorrelated defectivity, current structural models often rely on oversimplified high-symmetry approximations. To overcome this, we synthesized Fe- and Cu-doped ZIF-8 samples using a deuterated ligand. This isotopic substitution silences the framework's bulk hydrogen signal, providing the necessary contrast to isolate and study exclusively the specific hydrogens present within the defects formed by metal doping. We will use VESUVIO on these ex-situ pre-activated samples which will allow us to measure the nuclear momentum distributions of the defect-trapped hydrogens, while the high d-spacing resolution will capture superlattice reflections associated with symmetry reduction. This study will provide an accurate quantitative description of defect evolution.
Principal Investigator: Miss Elvira Vidal Martín
Local Contact: Dr Anna Marsicano
Experimenter: Dr Roberto Fernández de Luis
DOI: 10.5286/ISIS.E.RB2690160
ISIS Experiment Number: RB2690160
| Part DOI | Instrument | Public release date | Download Link |
|---|---|---|---|
| 10.5286/ISIS.E.RB2690160-1 | VESUVIO | 19 October 2029 | Download |
Publisher: STFC ISIS Neutron and Muon Source
Data format: RAW/Nexus
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Data Citation
The recommended format for citing this dataset in a research
publication is as:
[author], [date], [title], [publisher],
[doi]
For Example:
Miss Elvira Vidal Martín et al; (2026): Unravelling Local Structure in Fe/Cu-doped ZIF-8 MOFs, STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.RB2690160
Data is released under the CC-BY-4.0 license.
