Fingerprinting Single and Clustered Cu Sites in Metalated MOF Catalysts via TD-DFT and In Situ Diffuse Reflectance UV-Vis Spectroscopy.

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 Cu₁

SUBMITTER: Bahou S 

PROVIDER: S-EPMC12447388 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature