CV

Research Interests:

• Modeling of electrocatalytic reactions by first-principles methods
• Combining experimental and theoretical approaches in terms of free energy diagrams
• Mechanistic studies of CER (chlorine evolution reaction), OER (oxygen evolution reaction), ORR (oxygen reduction reaction) and HER (hydrogen evolution reaction)
• Validation and assessment of first-principles methods
• First-principles studies of anode materials for LIBs (Lithium-ion batteries)
• LTO (Lithium titanate) as potential anode material for LIBs
• Anode materials on the nanoscale
• Method development in (theoretical) electrochemistry
• Nanoparticles as carrier for conjugated drug-peptide complexes
• Construction of a drug-delivery system for DOX-CPP (Doxorubicin bound to a cell-penetrating peptide) by first-principles methods
• Gold nanoparticles: Kinetic aspects of its synthesis and medical applications

Complete Publication List:

1. K.S. Exner, I. Sohrabnejad-Eskan, H. Over, A Universal Approach to Determine the Free Energy Diagram of an Electrocatalytic Reaction, ACS Catal. 2018, article online, DOI: 10.1021/acscatal.7b03142

2. K.S. Exner, Constrained Ab Initio Thermodynamics: Transferring the Concept of Surface Pourbaix Diagrams in Electrocatalysis to Electrode Materials in Lithium-Ion Batteries, ChemElectroChem 2017, 4, 3231-3237

3. K.S. Exner, I. Sohrabnejad-Eskan, J. Anton, T. Jacob, H. Over, Full Free Energy Diagram of an Electrocatalytic Reaction over a Single-Crystalline Model Electrode, ChemElectroChem 2017, 4, 2902-2908

4. K.S. Exner, H. Over, Kinetics of Electrocatalytic Reactions from First-Principles: A Critical Comparison with the Ab Initio Thermodynamics Approach, Acc. Chem. Res. 2017, 50, 1240-1247

5. I. Sohrabnejad-Eskan, A. Goryachev, K.S. Exner, L. Kibler, E.J.M. Hensen, J.P. Hofmann, H. Over, Temperature-Dependent Kinetic Studies of the Chlorine Evolution Reaction over RuO₂(110) Model Electrodes, ACS Catal. 2017, 7, 2403-2411

6. a) K.S. Exner, J. Anton, T. Jacob, H. Over, Full Kinetics from First Principles of the Chlorine Evolution Reaction over a RuO₂(110) Model Electrode, Angew. Chem. Int. Ed. 2016, 55, 7501-7504

b) K.S. Exner, J. Anton, T. Jacob, H. Over, Full Kinetics from First Principles of the Chlorine Evolution Reaction over a RuO₂(110) Model Electrode, Angew. Chem. 2016, 128, 7627-7630

7. K.S. Exner, F. Heß, H. Over, A.P. Seitsonen, Combined experiment and theory approach in surface chemistry: Stairway to heaven?, Surf. Sci. 2015, 640, 165-180

8. K.S. Exner, J. Anton, T. Jacob, H. Over, Ligand Effects and Their Impact on Electrocatalytic Processes Exemplified with the Oxygen Evolution Reaction (OER) on RuO₂(110), ChemElectroChem 2015, 2, 707-713

9. K.S. Exner, J. Anton, T. Jacob, H. Over, Microscopic Insights into the Chlorine Evolution Reaction on RuO₂(110): a Mechanistic Ab Initio Atomistic Thermodynamics Study, Electrocatal. 2015, 6, 163-172

10. a) K.S. Exner, J. Anton, T. Jacob, H. Over, Controlling Selectivity in the Chlorine Evolution Reaction over RuO₂-Based Catalysts, Angew. Chem. Int. Ed. 2014, 53, 11032-11035

b) K.S. Exner, J. Anton, T. Jacob, H. Over, Controlling Selectivity in the Chlorine Evolution Reaction over RuO₂-Based Catalysts, Angew. Chem. 2014, 126, 11212-11215

11. K.S. Exner, J. Anton, T. Jacob, H. Over, Chlorine Evolution Reaction on RuO₂(110): Ab initio Atomistic Thermodynamics Study – Pourbaix Diagrams, Electrochim. Acta 2014, 120, 460-466