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Coupling of photoactive transition metal complexes to a functional polymer matrix**

Putra, Miftahussurur Hamidi; Seidenath, Sebastian; Kupfer, Stephan; Gräfe, Stefanie; Groß, Axel


Conductive polymers represent a promising alternative to semiconducting oxide electrodes typically used in dye-sensitized cathodes as they more easily allow a tuning of the physicochemical properties. This can then also be very beneficial for using them in light-driven catalysis. In this computational study, we address the coupling of Ru-based photosensitizers to a polymer matrix by combining two different first-principles electronic structure approaches. We use a periodic density functional theory code to properly account for the delocalized nature of the electronic states in the polymer. These ground state investigations are complemented by time-dependent density functional theory simulations to assess the Franck-Condon photophysics of the present photoactive hybrid material based on a molecular model system. Our results are consistent with recent experimental observations and allow to elucidate the light-driven redox chemical processes – eventually leading to charge separation – in the present functional hybrid systems with potential application as photocathode materials.

Verlagsausgabe §
DOI: 10.5445/IR/1000141087
Veröffentlicht am 13.12.2021
DOI: 10.1002/chem.202102776
Zitationen: 1
Web of Science
Zitationen: 1
Zitationen: 2
Cover der Publikation
Zugehörige Institution(en) am KIT Helmholtz-Institut Ulm (HIU)
Publikationstyp Zeitschriftenaufsatz
Publikationsmonat/-jahr 12.2021
Sprache Englisch
Identifikator ISSN: 0947-6539, 1521-3765
KITopen-ID: 1000141087
HGF-Programm 38.02.02 (POF IV, LK 01) Components and Cells
Erschienen in Chemistry - a European journal
Verlag John Wiley and Sons
Band 27
Heft 68
Seiten 17104–17114
Vorab online veröffentlicht am 24.11.2021
Nachgewiesen in Scopus
Web of Science
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