Molecular dynamics simulations facilitate to identify the influence of liquids on macroscopic properties, e.g. the formation of catalytic surfaces
The performance of dye-sensitized solar cells should be improved by tuning the properties of dyes immobilized at the electrode surface

Computational chemistry of functional materials

We combine expertise in the field of static quantum chemistry with multi-scale simulation techniques. Accurate post Hartree–Fock approaches facilitate validation of more efficient but less black-box like methods or are suited to investigate reactions involving radicals. Classical and first principles molecular dynamics simulations are suited to study structure, dynamics and reactions at the solid-liquid interface while kinetic Monte–Carlo simulations are employed for diffusion processes in the solid. We focus on following topics:

  • Formation of functional or catalytically active surfaces in unique reaction medias
  • Influence of solvents on the stability of functional surfaces
  • Reactions at catalytically active surfaces
  • Reactions of radicals and ions formed by electron beam radiation
  • Influence of ion beam radiation on surfaces
  • Photochemical processes at surfaces

Selected Publications

  • S. Merker, H. Krautscheid, S. Zahn
    Can a temporary bond between dye and redox mediator increase the efficiency of p-type dye-sensitized solar cells?
    J. Mol. Model. 24 (2018), 317
    DOI: 10.1007/s00894-018-3848-8
  • J. Zhou, C. Laube, W. Knolle, S. Naumov, A. Prager, F.-D. Kopinke, B. Abel
    Efficient chlorine atom functionalization at nanodiamond surfaces by electron beam irradiation

    Diam. Relat. Mater. 82 (2018) 150-159
    DOI: doi.org/10.1016/j.diamond.2018.01.012
  • S. Zahn
    Deep eutectic solvents: similia similibus solvuntur?

    Phys. Chem. Chem. Phys. 19 (2017), 4041–4047
    DOI: 10.1039/C6CP08017K
  • S. Zahn, J. Janek, D. Mollenhauer
    A Simple Ansatz to Predict the Structure of Li4Ti5O12
    J. Electrochem. Soc. 164 (2017), A221-A225
    DOI: 10.1149/2.0771702jes