ArticleACS applied materials & interfaces2025
Fingerprinting Single and Clustered Cu Sites in Metalated MOF Catalysts via TD-DFT and In Situ Diffuse Reflectance UV-Vis Spectroscopy.
Article in ACS applied materials & interfaces, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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1 citing paper in PubMed.
- Regulating Copper Nuclearity in Metal-Organic Frameworks for the Hydrogenation of Carbon Dioxide.Small methods · 2026Article
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5 authors.
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Abstract
Metal-organic frameworks (MOFs) are transformative platforms for heterogeneous catalysis, but distinguishing atomically dispersed metal sites from subnanometric clusters remains a major challenge. This often demands the integration of multiple characterization techniques, many of which either lack the resolving power to distinguish active sites from their surrounding environments (e.g., low Z-contrast for light elements in electron microscopy) or are costly and require tedious data processing (e.g., X-ray absorption spectroscopy). Here, we introduce an integrated diffuse reflectance UV-vis spectroscopy and time-dependent DFT approach to overcome these limitations, enabling in situ discrimination of Cu centers installed into Zr-based UiO-66. By systematically modeling isolated Cu
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