Prof. Dr. Franziska Heß

Research interests

  • heterogeneous catalysis of small molecules
  • catalyst degradation under harsh reaction conditions
  • kinetic Monte Carlo simulations
  • defects in catalysis

Research Units in UniSysCat

Awards (selection)

  Liebig Fellowship funded by the Fonds der Chemischen Industrie
  Research Fellowship funded by the Deutsche Forschungsgemeinschaft
  Graduate Student Fellowship funded by the Jusus-Liebig-Universität Giessen
2012 Best Poster Award, Symposium for Theoretical Chemistry, Karlsruhe
  Undergraduate Student Fellowship funded by the City of Giessen

Prof. Dr. Franziska Heß
TU Berlin
Institute of Chemistry, Office TC 8
Straße des 17. Juni 124
10623 Berlin
+49 (0)30 314-22728
f.hess@tu-berlin.de
www.hessgroup-catalysis.de

Publications (selection)

Solid Oxide Fuel Cell Materials and Interfaces F. Hess, A.T. Staykov, B. Yildiz, J. Kilner. (2019) In: Andreoni W., Yip S. (eds) Handbook of Materials Modeling. Springer, Cham.

Catalytic Stability Studies Employing Dedicated Model Catalysts F. Hess, B.M. Smarsly, and H. Over. Acc. Chem. Res. 52 (2020) 380-389.

Polar or not polar? The interplay between reconstruction, Sr enrichment, and reduction at the La0.75Sr0.25MnO3(001) surface F. Hess and B. Yildiz. Phys. Rev. Mater. 4 (2020) 015801.

Electrochemical polarization dependence of the elastic and electrostatic driving forces to aliovalent dopant segregation on LaMnO3 D. Kim, R. Bliem, F. Hess, J.-J. Gallet, and B. Yildiz. J. Am. Chem. Soc. 142 (2020) 3548–3563.

Efficient implementation of Cluster Expansion models in surface Kinetic Monte Carlo simulations with lateral interactions: Subtraction Schemes, Supersites and the Supercluster Contraction F. Hess. J. Comp. Chem. 40 (2019) 2664– 2676.

The stabilizing effect of water and high reaction temperatures on the CeO2-catalyst in the harsh HCl oxidation reaction C. Li, F. Hess, I. Djerdj, G. Chai, Y. Sun, Y. Guo, B.M. Smarsly, H. Over. J. Catal. 357 (2018) 257-262.

Probing the Activity of Different Oxygen Species in the CO Oxidation over RuO2(110) by Combining Transient Reflection–Absorption Infrared Spectroscopy with Kinetic Monte Carlo Simulations F. Hess, C. Sack, D. Langsdorf, H. Over. ACS Catal. 7 (2017) 8420-8428.

 Rate-Determining Step or Rate-Determining Configuration? The Deacon Reaction over RuO2(110) Studied by DFT-Based KMC Simulations F. Hess, H. Over. ACS Catal. 7 (2017) 128-138.

 Perspective article: Kinetic Monte Carlo simulations of heterogeneously catalyzed oxidation reactions F. Hess, H. Over. Catal. Sci. Technol. 4 (2014) 583-598.

 “First-Principles” Kinetic Monte Carlo simulations revisited: CO oxidation over RuO2(110) F. Hess, A. Farkas, A.P. Seitsonen, H. Over. J. Comp. Chem. 33 (2012) 757-766.