Multi-scale simulation of light-driven catalytic processes in molecule-in-polymer systems (C05)

• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation ; Theoretical Chemistry: Molecules, Materials, Surfaces
• Term: since 2018
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 364549901

C05 will focus on multiscale simulations of photo-induced catalytic processes of molecular photocatalyst systems embedded in an active soft matter environment. The use and further development of a multiscale approach developed within the first funding period will enable mechanistic studies of photocatalytic activity of molecular components (PS, CAT and PS-CAT dyads) embedded in non-ordered matrices. These calculations with local quantum chemical approaches will be synergistically combined with complementary periodic DFT calculations, with a focus on the bulk perspective of the soft matter matrix. These studies aim at elucidating the influence of the surrounding electrolyte, the anchoring of the photocatalyst, and cross-interaction between the photocatalyst and the active matrix and, thus, explore synergistic interactions between catalyst and matrix.

• DFG Programme: CRC/Transregios
• Subproject of: TRR 234: Light-driven Molecular Catalysts in Hierarchically Structured Materials – Synthesis and Mechanistic Studies
• Applicant Institution: Friedrich-Schiller-Universität Jena
• Project Heads: Professor Dr. Axel Groß; Professorin Dr. Stefanie Gräfe