ISIS Neutron and Muon Source Data Journal

Catalytic CO2 to Methanol Hydrogenation with a Heterogenised Molecular Catalyst on a Metal-Organic Framework Matrix

Abstract: Previously, molecular Ir-complexes have been shown to be active in the homogeneous CO2 to methanol hydrogenation. Interestingly, their selectivity is directly affected by the nuclearity of the complexes itself, i.e. the mononuclear variety yielded preferentially formic acid, whilst the dinuclear complex produced methanol. In an attempt to heterogenise these complexes to enhance their viability, we have decorated a selected metal-organic framework with the monoculear Ir-complex. Excitingly, the so-heterogenised complex changed selectivity and resulted in the formation of the preferred methanol product. We would like to use Inelastic Neutron Spectroscopy to further understand this system in two ways, on the one hand, we would like to study the Ir microenvironment closely, in a comparative fashion with the molecular complex. In addition, we also wish to use the operando capabilities developed at Tosca for the direct observation of product formation within the reaction mixture. We anticipate that this study will yield pertinent information on the role of Ir-speciation in the above system, as well as on the reaction mechanism itself. Since both the active site and the reaction mixture bear many different bonds including hydrogen, we expect that (operando) INS will deliver unparalleled insight into this promising catalyst.

Principal Investigator: Professor Petra Agota Szilagyi
Local Contact: Dr Jeff Armstrong
Experimenter: Dr Alin Elena
Experimenter: Miss Sahra Ahmed

DOI: 10.5286/ISIS.E.RB2520649

ISIS Experiment Number: RB2520649

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:
Professor Petra Agota Szilagyi et al; (2026): Catalytic CO2 to Methanol Hydrogenation with a Heterogenised Molecular Catalyst on a Metal-Organic Framework Matrix, STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.RB2520649

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