Electronic properties of heterogenized Ru( ii ) polypyridyl photoredox complexes on covalent triazine frameworks

Ru( ii ) polypyridyl complexes have been successful for a wide range of photoredox applications thanks to their efficient light-induced metal-to-ligand charge transfer. Using the computational framework of density-functional theory, we report how these complexes can be anchored onto covalent triazin...

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Bibliographic Details
Published in:Journal of materials chemistry. A, Materials for energy and sustainability Materials for energy and sustainability, 2019, Vol.7 (14), p.8433-8442
Main Authors: De Vos, Arthur, Lejaeghere, Kurt, Muniz Miranda, Francesco, Stevens, Christian V., Van Der Voort, Pascal, Van Speybroeck, Veronique
Format: Article
Language:English
Subjects:
Catalysis
Catalysts
Charge transfer
Computer applications
Coordination compounds
Density functional theory
Ligands
Light effects
Triazine
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Summary:Ru( ii ) polypyridyl complexes have been successful for a wide range of photoredox applications thanks to their efficient light-induced metal-to-ligand charge transfer. Using the computational framework of density-functional theory, we report how these complexes can be anchored onto covalent triazine frameworks while maintaining their favorable electronic properties. We moreover show that variation of the nitrogen content of the framework linkers or complex ligands endows the heterogenized catalyst with a unique versatility, spanning a wide range of absorption characteristics and redox potentials. By judiciously choosing the catalyst building blocks, it is even possible to selectively guide the charge transfer toward either the scaffold or the accessible pore sites. Rational design of sustainable and efficient photocatalysts thus comes within reach.
ISSN:2050-7488
2050-7496
DOI:10.1039/C9TA00573K