Solar fuel catalysis

Photosynthesis is the biological process that has the most fundamental impact on this planet. Thanks to this process, plants make solar energy accessible to living organisms and fill the atmosphere with oxygen. Knowledge of the mechanism of photosynthesis could possibly help in developing cost effective solar cells.

A prototypical solar fuel system consists of a chromophore that absorbs light, a catalyst for the electron-donating reaction, and a catalyst for the fuel-generating reaction. We have previously studied O2 formation from water in the oxygen-evolving complex in photosystem II and in biomimetic complexes, as prototypes for the electron-donating reaction. We are currently we are investigating the electronic structure and reactivity of Co-based hydrogen-evolution catalysts in collaboration with experimental groups at the Department of Chemistry - Ångström. The initial targets are the reaction mechanisms for hydrogen evolution, and how reactivity is affected by the properties of the catalyst. An important step in the modeling is to connect the reactivity patterns with electronic structure information from EPR, UV/Vis and X-ray spectroscopy. Modeling is performed using both density-functional theory and multiconfigurational wavefunction methods.