Coupling of photoactive transition metal complexes to a functional polymer matrix**
Putra MH, Seidenath S, Kupfer S, Gräfe S, Gross A (2021)
Publication Type: Journal article
Publication year: 2021
Journal
Book Volume: 27
Pages Range: 17104-17114
Journal Issue: 68
Abstract
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.
Involved external institutions
Germany (DE)How to cite
APA:
Putra, M.H., Seidenath, S., Kupfer, S., Gräfe, S., & Gross, A. (2021). Coupling of photoactive transition metal complexes to a functional polymer matrix**. Chemistry - A European Journal, 27(68), 17104-17114. https://doi.org/10.1002/chem.202102776
MLA:
Putra, Miftahussurur Hamidi, et al. "Coupling of photoactive transition metal complexes to a functional polymer matrix**." Chemistry - A European Journal 27.68 (2021): 17104-17114.
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