Dresden 2026 – wissenschaftliches Programm
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FM: Fachverband Funktionsmaterialien
FM 11: Poster Session Functional Materials
FM 11.20: Poster
Dienstag, 10. März 2026, 18:00–20:30, P4
Mechanistic Origin of Charge Separation and Enhanced Photocatalytic Activity in D-π-A-Functionalized UiO-66-NH2 MOFs — •Anastasiia Kultaeva1, Timur Biktagirov2, Volodymyr Vasylkovskyi1, Andreas Sperlich1, Eugenio Otal3, Wolf Gero Schmidt2, and Vladimir Dyakonov1 — 1Experimental Physics 6, University of Würzburg, 97074 Würzburg, Germany — 2Physics Department, Paderborn University, D-33098 Paderborn, Germany — 3Institute for Aqua Regeneration, Shinshu University, Nagano 380-8553, Japan
Donor-π-acceptor (D-π-A) functionalization of MOF linkers offers a promising route to enhance visible-light photocatalysis, yet the underlying photophysical mechanisms remain insufficiently resolved. Here we investigate UiO-66-NH2 modified via diazo coupling with anisole, diphenylamine (DPA), and N,N-dimethylaniline (NNDMA) dyes. Optical measurements and first-principles calculations show that all donor groups introduce new occupied states near the valence-band edge, enabling dye-to-framework charge transfer and red-shifted absorption. EPR and transient photoluminescence reveal that anisole uniquely promotes efficient intersystem crossing to a long-lived triplet charge-transfer state, whereas bulkier donors such as DPA and NNDMA can also generate defect-associated traps that enhance recombination. These results clarify how donor structure dictates electronic-state formation, triplet pathways, and defect behavior, providing mechanistic guidelines for tailoring charge dynamics and photocatalytic activity in D-π-A-modified MOFs.
Keywords: MOFs; photocatalysis; charge dynamics; spectroscopy; DFT