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Probing Edge/Support Electronic Cooperativity in Single Edge Fe/Co6Se8 Clusters
Benjamin S Mitchell1, Andrei Chirila1, Kevin J Anderton2
1Department of Chemistry, University of Washington, Seattle, Washington 98195, United States.
Inorganic Chemistry
|June 15, 2023
Summary
This study reveals how oxidation affects atomically precise Fe/Co6Se8 clusters. The counterion influences structure, with charge shared between the Fe site and Co6Se8 support.
Area of Science:
- Inorganic Chemistry
- Materials Science
- Computational Chemistry
Background:
- Atomically precise clusters offer unique electronic properties.
- Understanding redox cooperativity is crucial for catalyst design.
- Noninnocent ligands can significantly influence metal center reactivity.
Purpose of the Study:
- To investigate the electronic structure of Fe/Co6Se8 clusters.
- To determine the extent of redox cooperativity between Fe and the Co6Se8 support.
- To explore the impact of counterions on oxidized cluster structures.
Main Methods:
- Chemical oxidation of Fe/Co6Se8 clusters.
- Isolation and characterization of oxidized species.
- Single crystal X-ray diffraction.
- 57Fe Mössbauer spectroscopy.
- 31P{1H} NMR spectroscopy.
- Computational analysis.
Main Results:
- Two types of oxidized Fe/Co6Se8 clusters were isolated.
- Counterion identity (I- or OTf-) impacts Fe-Co6Se8 structural interactions.
- Oxidation leads to charge delocalization between the Fe site and the Co6Se8 core.
- Experimental and computational data show consistent electronic structure insights.
Conclusions:
- The Co6Se8 support is noninnocent and participates in redox events.
- Redox cooperativity between Fe and the cluster core is confirmed.
- Counterion effects are critical for controlling cluster structure and electronic properties.
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