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., Surfaces of VO2-polymorphs: structure, stability and the effect of doping. ChemPhysChem 2021, 22, 1018-1026, https://doi.org/10.1002/cphc.202000969.
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, https://doi.org/10.1002/jcc.26096.