Titanium Cluster Nuclearity Controls the Potential of Ti(IV/III) Reduction by Transfer Hydrogenation
Titanium-containing clusters can be photoreduced in the presence of a hydrogen donor to form catalytically active Ti(III) centers. The cluster nuclearity is hypothesized to impact the thermodynamics of this process. To probe this, we examine a series of titanium polyoxometalates ranging from 3 to 17...
محفوظ في:
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| مؤلفون آخرون: | , |
| منشور في: |
2025
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| الموضوعات: | |
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| الملخص: | Titanium-containing clusters can be photoreduced in the presence of a hydrogen donor to form catalytically active Ti(III) centers. The cluster nuclearity is hypothesized to impact the thermodynamics of this process. To probe this, we examine a series of titanium polyoxometalates ranging from 3 to 17 Ti-centers. Through an examination of both compositional and structural aspects of the clusters, we compare the favorability of proton-coupled electron transfer to and from the titanium clusters. The singly reduced cluster tends to have a consistent potential (approximately −5 eV vs vacuum) regardless of structure and nuclearity. Using a principal component analysis, we show that we can predict the energy of hydrogenation of the cluster and that it depends on both cluster nuclearity and composition and provides a clear pathway for Ti-based catalyst development. |
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