Nanoparticles in photocatalysis


Project coordinator: Olga Bokareva
Co-workers: Sergey Bokarev
Collaboration: Karl-Heinz Meiwes-Broer (University of Rostock)

Project description

In design of new photoactive functional nanomaterials and devices the binding of single molecular adsorbates to metal nanoparticles is widely used for fine tuning photophysical properties of the unbound molecules due to the influence of plasmonic and local field effects. Here, we theoretically investigate the possible increase of light harvesting efficiency of photocatalytic sensitizers by means of binding to metal nanoparticles and quantum dots. The excited states dynamics of such combined systems is governed by competing processes such as charge-transfer, intersystem crossing, and energy dissipation in the quasi-continuum of nanoparticle states. To adequately treat such complex processes, the application of a long-range corrected density functional theory is essential.


  1. O. S. Bokareva and O. Kühn
    Quantum chemical study of the electronic properties of an Iridium-based photosensitizer bound to medium-sized silver clusters
    Chem. Phys. 457, 1 (2015)
  2. O. S. Bokareva, O. Kühn
    DFT-D investigation of the interaction between Ir (III) based photosensitizers and small silver clusters Agn (n= 2–20, 92)
    Chem. Phys. 435, 40 (2014)
  3. O. S. Bokareva, S. I. Bokarev, O. Kühn
    Electronic excitation spectra of the [Ir(ppy)2(bpy)]+ photosensitizer bound to small silver clusters Agn (n= 1–6)
    Phys. Chem. Chem. Phys. 14, 4977 (2012)