ISIS Neutron and Muon Source Data Journal

Unravelling the Local Structure in Metal-Doped ZIF-8 by PDF from Neutron diffraction data

Abstract: ZIFs, and particularly ZIF-8, are among the most promising MOF. While numerous isostructural variants based on divalent ions have been reported, ZIF-8 can also accommodate other divalent and trivalent metal ions as dopants. From an application perspective, Cu- and Fe-doped Zn ZIF-8 are especially attractive, although the coordination preferences of these dopants are not fully compatible with simple isovalent substitution of Zn in ZIF-8. In this study, we systematically control Cu and Fe doping levels in ZIF-8 up to their maximum values and combine experimental (INS + ND) and DFT and MD analyses to elucidate how the framework accommodates these ions. Our results suggest a complex interplay between metal doping, imidazolate defect formation, and additional ligand coordination (H2O) that balance charge and local distortions. These local adaptations modify gas adsorption increasing the time-residence of the gas molecules nearby the metal-doped sites. This proposal aims to employ Neutron Total Scattering and PDF analysis to directly probe alteration of the local structure induced by the dopant ions in ZIF-8 through the analysis to the variations of the radial bond distances (M-N and M-gas molecules) correlations of the non-doped and doped-samples under vacuum and gas-loading conditions. By comparing pristine ZIF-8 with low-level doped variants, we aim to clarify their local structural adaptations and their role during CO2, CH4, and H2O adsorption.

Principal Investigator: Miss Elvira Vidal Martín
Local Contact: Dr Gabriel Perez
Experimenter: Dr Anna Sinelshchikova
Experimenter: Dr Monica Jimenez-Ruiz
Experimenter: Mr Harol David Martínez Hernández
Experimenter: Dr Roberto Fernández de Luis
Experimenter: Ms NILOUFAR ABDIRAD
Experimenter: Dr Jacopo Andreo
Experimenter: Dr Jose Maria Porro Azpiazu

DOI: 10.5286/ISIS.E.RB2620510

ISIS Experiment Number: RB2620510

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 the Local Structure in Metal-Doped ZIF-8 by PDF from Neutron diffraction data, STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.RB2620510

Data is released under the CC-BY-4.0 license.