Project coordinator: Sergey Bokarev
Co-workers: Olga Bokareva, Gilbert Grell, Tobias Möhle
Collaborations: Stefan Lochbrunner (University of Rostock), Ralf Ludwig (University of Rostock), Angelika Brückner (LIKAT Rostock)

Project description

The tremendous growth of energy consumption triggers an increasing interest in the development of alternative renewable energy sources. In this respect, photocatalytic water splitting into hydrogen and oxygen is a very attractive direction, as the solar light meets all the economical and ecological requirements. In this project we focus on the theoretical investigations of particular type of homogeneous water splitting solar cells involving iridium- and copper-containing photosensitizers as well as a series of iron carbonyls as water-reduction catalysts. A mechanistic understanding and reliable prediction of electronic properties and photochemical pathways involving electron relay is crucial for photochemical applications and rational design of photocatalytic systems. Here, a special attention is paid on a choice of computational techniques capable of reliable description of the properties of the charge-transfer electronic states. For this purpose, the optimally-tuned long-range corrected density functional theory has been shown to be promising due to its reasonable accuracy combined with computational efficiency which is prerequisite to study large-scale systems. The work is done in close collaboration with the experimental groups dealing with time-resolved and steady state spectroscopies in different energy ranges.


  1. S. Fischer, O. S. Bokareva, E. Barsch, S. I. Bokarev, O. Kühn, R. Ludwig
    Mechanistic Study of Photocatalytic Hydrogen Generation with Simple Iron Carbonyls as Water Reduction Catalysts
    ChemCatChem 8, 404 (2016)
  2. S. I. Bokarev, O. S. Bokareva, O. Kühn
    A Theoretical Perspective on Charge Transfer in Photocatalysis. The Example of Ir-based Systems
    Coord. Chem. Rev.
    304-305, 133 (2015)
  3. A. Neubauer, G. Grell, A. Friedrich, S. I. Bokarev, P. Schwarzbach, F. Gärtner, A.-E. Surkus, H. Junge, M. Beller, O. Kühn, S. Lochbrunner
    Electron-and Energy-Transfer Processes in a Photocatalytic System Based on an Ir (III)-Photosensitizer and an Iron Catalyst
    J. Phys. Chem. Lett. 5, 1355 (2014)
  4. S. I. Bokarev, D. Hollmann, A. Pazidis, A. Neubauer, J. Radnik, O. Kühn, S. Lochbrunner, H. Junge, M. Beller, A. Brückner
    Spin density distribution after electron transfer from triethylamine to an [Ir(ppy)2(bpy)]+ photosensitizer during photocatalytic water reduction
    Phys. Chem. Chem. Phys. 16, 4789 (2014)
  5. S. I. Bokarev, O. S. Bokareva, O. Kühn
    Electronic excitation spectrum of the photosensitizer [Ir(ppy)2(bpy)]+
    J. Chem. Phys. 136, 214305 (2012)