Berenike Stahl

Modeling of catalytic surface reactions under exploitation of phase transitions

  • To find possible applications in catalysis calculations of the surface properties of different VO2 phases and the influence of doping using periodic surface models with GGAs and hybrid functionals
  • Investigation of adsorption properties of molecules on the surfaces
  • Modeling of phase transitions and reactions using the (solid state) nudged elastic band ((ss)-NEB) method
  • Single point DMFT calculations


Stahl, B.; Bredow, T., Exploiting phase transitions in catalysis: adsorption of CO on doped VO2-polymorphs.  ChemPhysChem 2022, 23, e202200131,

Stahl, B.; Bredow, T., Surfaces of VO2-polymorphs: structure, stability and the effect of doping. ChemPhysChem 2021, 22, 1018-1026,

Stahl, B.; Bredow, T., Critical assessment of the DFT + U approach for the prediction of vanadium dioxide properties. J. Comput. Chem. 2020, 41, 258-265,

Berenike Stahl

Group: Prof. Thomas Bredow, Mulliken Center for Theoretical Chemistry, Rheinische Friedrich-Wilhelms-Universität Bonn