Simulations on Light-driven Multi-electron-transfer in Artificial Supra-molecular Photocatalysis

• Applicant: Dr. Stephan Kupfer
• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation ; Inorganic Molecular Chemistry - Synthesis and Characterisation
• Term: since 2020
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 448713509

In modern society, humankind reached a number of more than 7.5 billion individuals. To satisfy the demand for energy, providing new sources of regenerative energy is of vital importance. A promising source of regenerative energy is sunlight. Different attempts of utilizing solar energy are being pursued, ranging from artificial photosynthesis to direct generation of electricity from solar cells. In this respect, the project aims to provide novel design strategies for light-harvesting devices and supra-molecular light-driven catalysts in the scope of solar energy conversion and water splitting based on a fully theoretical approach. Therefore, this project will employ theoretical and computational methods to design novel photosensitizers (PSs) and supra-molecular photocatalysts (SMPs) with desired properties and functions. In particular, these systems are designed with the objectives to (i) absorb light in the entire visible region and the near infrared, (ii) store and transfer efficiently multi-electrons to an acceptor site, (iii) reduce charge recombination processes, (iv) display constant properties over a wide range of environmental conditions, and (v) be composed of environmentally friendly and earth-abundant elements (e.g., iron).

• DFG Programme: Research Grants
• International Connection: Poland
• Cooperation Partner: Dr. Julien Guthmuller