ZMB Member Kai S. Exner

ZMB Member
Kai S. Exner

Next ZMB-Member
portrait photo of ZMB member Kai S. Exner
© privat

Prof. Dr. Kai S. Exner

Group

Theoretical Inorganic Chemistry

Faculty of Chemistry
University of Duisburg-Essen
Universitätsstr. 2
45141 Essen

Research Overview

  1. Drug delivery
  2. Functional nanoparticles
  3. Doxorubicin
  4. Multi-scale modeling

Selected Publications

    Journal articles

  • Exner, Kai; Lim, Taejung; Joo, Sang Hoon
    Circumventing the OCl versus OOH scaling relation in the chlorine evolution reaction : Beyond dimensionally stable anodes
    In: Current Opinion in Electrochemistry Vol. 34 (2022)
    ISSN: 2451-9111; 2451-9103
    Online Full Text: dx.doi.org/ (Open Access)
  • López, Martí; Exner, Kai; Viñes, Francesc; Illas, Francesc
    Computational Pourbaix Diagrams for MXenes : A Key Ingredient toward Proper Theoretical Electrocatalytic Studies
    In: Advanced Theory and Simulations (2022) in press
    ISSN: 2513-0390
    Online Full Text: dx.doi.org/ (Open Access)
  • He, Tianwei; Exner, Kai
    Computational electrochemistry focusing on nanostructured catalysts : challenges and opportunities
    In: Materials Today Energy Vol. 28 (2022)
    ISSN: 2468-6069
    Online Full Text: dx.doi.org/ (Open Access)
  • Razzaq, Samad; Exner, Kai
    Method to Determine the Bifunctional Index for the Oxygen Electrocatalysis from Theory
    In: ChemElectroChem Vol. 9 (2022) Nr. 4,
    ISSN: 2196-0216
    Online Full Text: dx.doi.org/ (Open Access)
  • Exner, Kai
    On the Optimization of Nitrogen-Reduction Electrocatalysts : Breaking Scaling Relation or Catalytic Resonance Theory?
    In: ChemCatChem (2022) in press
    ISSN: 1867-3899; 1867-3880
    Online Full Text: dx.doi.org/ (Open Access)
  • Razzaq, Samad; Exner, Kai
    Statistical analysis of breaking scaling relation in the oxygen evolution reaction
    In: Electrochimica Acta Vol. 412 (2022)
    ISSN: 0013-4686; 1873-3859
    Online Full Text: dx.doi.org/ (Open Access)
  • Ivanova, Anna; Chesnokov, Andrew; Bocharov, Dmitry; Exner, Kai S.
    A Universal Approach to Quantify Overpotential-Dependent Selectivity Trends for the Competing Oxygen Evolution and Peroxide Formation Reactions : A Case Study on Graphene Model Electrodes
    In: Journal of Physical Chemistry C: Nanomaterials and Interfaces Vol. 125 (2021) Nr. 19, pp. 10413 - 10421
    ISSN: 1932-7447; 1932-7455
    Online Full Text: dx.doi.org/
  • Exner, Kai S.
    Boosting the Stability of RuO₂ in the Acidic Oxygen Evolution Reaction by Tuning Oxygen-Vacancy Formation Energies : A Viable Approach Beyond Noble-Metal Catalysts?
    In: ChemElectroChem Vol. 8 (2021) Nr. 1, pp. 46 - 48
    ISSN: 2196-0216
    Online Full Text: dx.doi.org/
  • Herrada, R.A.; Rodil, S.E.; Sepúlveda-Guzmán, S.; Manríquez, J.; Exner, Kai S.; Bustos, E.
    Characterization of Ti electrodes electrophoretically coated with IrO₂-Ta₂O₅ films with different Ir:Ta molar ratios
    In: Journal of Alloys and Compounds Vol. 862 (2021)
    ISSN: 0925-8388; 1873-4669
    Online Full Text: dx.doi.org/
  • Lim, Taejung; Kim, Jae Hyung; Kim, Jinjong; Baek, Du San; Shin, Tae Joo; Jeong, Hu Young; Lee, Kug-Seung; Exner, Kai; Joo, Sang Hoon
    General Efficacy of Atomically Dispersed Pt Catalysts for the Chlorine Evolution Reaction : Potential-Dependent Switching of the Kinetics and Mechanism
    In: ACS Catalysis Vol. 11 (2021) Nr. 19, pp. 12232 - 12246
    ISSN: 2155-5435
    Online Full Text: dx.doi.org/
  • Exner, Kai S.
    Hydrogen electrocatalysis revisited : Weak bonding of adsorbed hydrogen as the design principle for active electrode materials
    In: Current Opinion in Electrochemistry Vol. 26 (2021)
    ISSN: 2451-9111; 2451-9103
    Online Full Text: dx.doi.org/
  • Exner, Kai S.; Ivanova, Anela
    Method to Construct Volcano Relations by Multiscale Modeling : Building Bridges between the Catalysis and Biosimulation Communities
    In: Journal of Physical Chemistry B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical Chemistry Vol. 125 (2021) Nr. 8, pp. 2098 - 2104
    ISSN: 1520-6106; 1089-5647; 1520-5207
    Online Full Text: dx.doi.org/
  • Exner, Kai
    On the Lattice Oxygen Evolution Mechanism : Avoiding Pitfalls
    In: ChemCatChem Vol. 13 (2021) Nr. 19, pp. 4066 - 4074
    ISSN: 1867-3899; 1867-3880
    Online Full Text: dx.doi.org/ (Open Access)
  • Exner, Kai S.
    Skalierungsbeziehungen in der Sauerstoffgasentwicklung : Fluch oder Segen?
    In: Unikate: Berichte aus Forschung und Lehre (2021) Nr. 57: Katalyse : Alles andere als oberflächlich, pp. 133 - 138
    ISSN: 0944-6060; 1869-3881
    Online Full Text: dx.doi.org/ Online Full Text (Open Access)
  • Ooka, Hideshi; Huang, Jun; Exner, Kai S.
    The Sabatier Principle in Electrocatalysis : Basics, Limitations, and Extensions
    In: Frontiers in Energy Research Vol. 9 (2021)
    ISSN: 2296-598X
    Online Full Text: dx.doi.org/ Online Full Text (Open Access)
  • Exner, Kai
    The electrochemical-step asymmetry index
    In: MethodsX Vol. 8 (2021)
    ISSN: 2215-0161
    Online Full Text: dx.doi.org/ (Open Access)
  • Exner, Kai S.
    Why approximating electrocatalytic activity by a single free-energy change is insufficient
    In: Electrochimica Acta Vol. 375 (2021) pp. 137975
    ISSN: 0013-4686; 1873-3859
    Online Full Text: dx.doi.org/
  • Exner, Kai
    Why the breaking of the OOH versus OH scaling relation might cause decreased electrocatalytic activity
    In: Chem Catalysis Vol. 1 (2021) Nr. 2, pp. 258 - 271
    ISSN: 2667-1093; 2667-1107
    Online Full Text: dx.doi.org/ (Open Access)
  • Exner, Kai
    Why the optimum thermodynamic free-energy landscape of the oxygen evolution reaction reveals an asymmetric shape
    In: Materials Today Energy Vol. 21 (2021)
    ISSN: 2468-6069
    Online Full Text: dx.doi.org/ (Open Access)
  • Exner, Kai S.
    A Universal Descriptor for the Screening of Electrode Materials for Multiple-Electron Processes : Beyond the Thermodynamic Overpotential
    In: ACS Catalysis Vol. 10 (2020) Nr. 21, pp. 12607 - 12617
    ISSN: 2155-5435
    Online Full Text: dx.doi.org/ (Open Access)
  • Exner, Kai S.
    Beyond Dimensionally Stable Anodes : Single-Atom Catalysts with Superior Chlorine Selectivity
    In: ChemElectroChem Vol. 7 (2020) Nr. 7, pp. 1528 - 1530
    ISSN: 2196-0216
    Online Full Text: dx.doi.org/
  • Exner, Kai S.
    Beyond thermodynamic-based material-screening concepts : Kinetic scaling relations exemplified by the chlorine evolution reaction over transition-metal oxides
    In: Electrochimica Acta Vol. 334 (2020)
    ISSN: 0013-4686; 1873-3859
    Online Full Text: dx.doi.org/
  • Exner, Kai S.
    Comparison of the Conventional Volcano Analysis with a Unifying Approach : Material Screening Based on a Combination of Experiment and Theory
    In: Journal of Physical Chemistry C: Nanomaterials and Interfaces Vol. 124 (2020) Nr. 1, pp. 822 - 828
    ISSN: 1932-7447; 1932-7455
    Online Full Text: dx.doi.org/
  • Exner, Kai S.
    Design criteria for the competing chlorine and oxygen evolution reactions : avoid the OCl adsorbate to enhance chlorine selectivity
    In: Physical Chemistry, Chemical Physics (PCCP) Vol. 22 (2020) Nr. 39, pp. 22451 - 22458
    ISSN: 1463-9076; 1463-9084
    Online Full Text: dx.doi.org/
  • Exner, Kai S.
    Does a Thermoneutral Electrocatalyst Correspond to the Apex of a Volcano Plot for a Simple Two-Electron Process?
    In: Angewandte Chemie International Edition Vol. 59 (2020) Nr. 26, pp. 10236 - 10240
    ISSN: 1521-3773; 1433-7851; 0570-0833
    Online Full Text: dx.doi.org/
  • Exner, Kai S.
    Electrolyte Engineering as a Key Strategy Towards a Sustainable Energy Scenario?
    In: ChemElectroChem Vol. 7 (2020) Nr. 3, pp. 594 - 595
    ISSN: 2196-0216
    Online Full Text: dx.doi.org/
  • Exner, Kai S.; Ivanova, Anela
    Identifying a gold nanoparticle as a proactive carrier for transport of a doxorubicin-peptide complex
    In: Colloids and Surfaces B: Biointerfaces Vol. 194 (2020)
    ISSN: 0927-7765; 1873-4367
    Online Full Text: dx.doi.org/
  • Exner, Kai S.
    Overpotential-Dependent Volcano Plots to Assess Activity Trends in the Competing Chlorine and Oxygen Evolution Reactions
    In: ChemElectroChem Vol. 7 (2020) Nr. 6, pp. 1448 - 1455
    ISSN: 2196-0216
    Online Full Text: dx.doi.org/
  • Exner, Kai S.
    Paradigm change in hydrogen electrocatalysis : the volcano's apex is located at weak bonding of the reaction intermediate
    In: International Journal of Hydrogen Energy Vol. 45 (2020) Nr. 51, pp. 27221 - 27229
    ISSN: 0360-3199; 1879-3487
    Online Full Text: dx.doi.org/
  • Exner, Kai S.
    Recent Progress in the Development of Screening Methods to Identify Electrode Materials for the Oxygen Evolution Reaction
    In: Advanced Functional Materials Vol. 30 (2020) Nr. 42,
    ISSN: 1616-301X; 1616-3028
    Online Full Text: dx.doi.org/
  • Exner, Kai S.
    Universality in Oxygen Evolution Electrocatalysis : High-Throughput Screening and a Priori Determination of the Rate-Determining Reaction Step
    In: ChemCatChem Vol. 12 (2020) Nr. 7, pp. 2000 - 2003
    ISSN: 1867-3899; 1867-3880
    Online Full Text: dx.doi.org/
  • Exner, Kai S.
    Activity-Stability Volcano Plots for Material Optimization in Electrocatalysis
    In: ChemCatChem Vol. 11 (2019) Nr. 14, pp. 3234 - 3241
    ISSN: 1867-3899; 1867-3880
    Online Full Text: dx.doi.org/
  • Exner, Kai S.; Over, Herbert
    Beyond the Rate-Determining Step in the Oxygen Evolution Reaction over a Single-Crystalline IrO₂(110) Model Electrode : Kinetic Scaling Relations
    In: ACS Catalysis Vol. 9 (2019) Nr. 8, pp. 6755 - 6765
    ISSN: 2155-5435
    Online Full Text: dx.doi.org/
  • Exner, Kai S.
    Beyond the Traditional Volcano Concept : Overpotential-Dependent Volcano Plots Exemplified by the Chlorine Evolution Reaction over Transition-Metal Oxides
    In: Journal of Physical Chemistry C: Nanomaterials and Interfaces Vol. 123 (2019) Nr. 27, pp. 16921 - 16928
    ISSN: 1932-7447; 1932-7455
    Online Full Text: dx.doi.org/
  • Exner, Kai S.
    Controlling Stability and Selectivity in the Competing Chlorine and Oxygen Evolution Reaction over Transition Metal Oxide Electrodes
    In: ChemElectroChem Vol. 6 (2019) Nr. 13, pp. 3401 - 3409
    ISSN: 2196-0216
    Online Full Text: dx.doi.org/
  • Exner, Kai S.
    Design criteria for oxygen evolution electrocatalysts from first principles: : Introduction of a unifying material-screening approach
    In: ACS Applied Energy Materials Vol. 2 (2019) Nr. 11, pp. 7991 - 8001
    ISSN: 2574-0962
    Online Full Text: dx.doi.org/
  • Exner, Kai S.
    Is Thermodynamics a Good Descriptor for the Activity? : Re-Investigation of Sabatier's Principle by the Free Energy Diagram in Electrocatalysis
    In: ACS Catalysis Vol. 9 (2019) Nr. 6, pp. 5320 - 5329
    ISSN: 2155-5435
    Online Full Text: dx.doi.org/
  • Exner, Kai S.
    Recent Advancements Towards Closing the Gap between Electrocatalysis and Battery Science Communities : The Computational Lithium Electrode and Activity–Stability Volcano Plots
    In: ChemSusChem Vol. 12 (2019) Nr. 11, pp. 2330 - 2344
    ISSN: 1864-564X; 1864-5631
    Online Full Text: dx.doi.org/
  • Exner, Kai S.; Sohrabnejad-Eskan, Iman; Over, Herbert
    A Universal Approach to Determine the Free Energy Diagram of an Electrocatalytic Reaction
    In: ACS Catalysis Vol. 8 (2018) Nr. 3, pp. 1864 - 1879
    ISSN: 2155-5435
    Online Full Text: dx.doi.org/
  • Exner, Kai S.
    A short perspective of modeling electrode materials in lithium-ion batteries by the ab initio atomistic thermodynamics approach
    In: Journal of Solid State Electrochemistry Vol. 22 (2018) Nr. 10, pp. 3111 - 3117
    ISSN: 1432-8488; 1433-0768
    Online Full Text: dx.doi.org/
  • Exner, Kai S.
    Activity – Stability Volcano Plots for the Investigation of Nano-Sized Electrode Materials in Lithium-Ion Batteries
    In: ChemElectroChem Vol. 5 (2018) Nr. 21, pp. 3243 - 3248
    ISSN: 2196-0216
    Online Full Text: dx.doi.org/
  • Simeonova, Silviya; Georgiev, Peter; Exner, Kai S.; Mihaylov, Lyuben; Nihtianova, Diana; Koynov, Kaloian; Balashev, Konstantin
    Kinetic study of gold nanoparticles synthesized in the presence of chitosan and citric acid
    In: Colloids and Surfaces A: Physicochemical and Engineering Aspects Vol. 557 (2018) pp. 106 - 115
    ISSN: 0927-7757; 1873-4359
    Online Full Text: dx.doi.org/ Online Full Text (Open Access)
  • Exner, Kai S.
    Constrained Ab Initio Thermodynamics : Transferring the Concept of Surface Pourbaix Diagrams in Electrocatalysis to Electrode Materials in Lithium-Ion Batteries
    In: ChemElectroChem Vol. 4 (2017) Nr. 12, pp. 3231 - 3237
    ISSN: 2196-0216
    Online Full Text: dx.doi.org/
  • Exner, Kai S.; Sohrabnejad-Eskan, Iman; Anton, Josef; Jacob, Timo; Over, Herbert
    Full Free Energy Diagram of an Electrocatalytic Reaction over a Single-Crystalline Model Electrode
    In: ChemElectroChem Vol. 4 (2017) Nr. 11, pp. 2902 - 2908
    ISSN: 2196-0216
    Online Full Text: dx.doi.org/
  • Exner, Kai S.; Over, Herbert
    Kinetics of Electrocatalytic Reactions from First-Principles : A Critical Comparison with the Ab Initio Thermodynamics Approach
    In: Accounts of Chemical Research Vol. 50 (2017) Nr. 5, pp. 1240 - 1247
    ISSN: 0001-4842; 1520-4898
    Online Full Text: dx.doi.org/
  • Sohrabnejad-Eskan, Iman; Goryachev, Andrey; Exner, Kai S.; Kibler, Ludwig A.; Hensen, Emiel J.M.; Hofmann, Jan P.; Over, Herbert
    Temperature-Dependent Kinetic Studies of the Chlorine Evolution Reaction over RuO₂(110) Model Electrodes
    In: ACS Catalysis Vol. 7 (2017) Nr. 4, pp. 2403 - 2411
    ISSN: 2155-5435
    Online Full Text: dx.doi.org/
  • Exner, Kai S.; Anton, Josef; Jacob, Timo; Over, Herbert
    Full Kinetics from First Principles of the Chlorine Evolution Reaction over a RuO₂(110) Model Electrode
    In: Angewandte Chemie International Edition Vol. 55 (2016) Nr. 26, pp. 7501 - 7504
    ISSN: 1521-3773; 1433-7851; 0570-0833
    Online Full Text: dx.doi.org/
  • Exner, Kai S.; Heß, Franziska; Over, Herbert; Seitsonen, Aari Pavo
    Combined experiment and theory approach in surface chemistry : Stairway to heaven?
    In: Surface Science Vol. 640 (2015) pp. 165 - 180
    ISSN: 0039-6028; 1879-2758
    Online Full Text: dx.doi.org/
  • Exner, Kai S.; Anton, Josef; Jacob, Timo; Over, Herbert
    Ligand Effects and Their Impact on Electrocatalytic Processes Exemplified with the Oxygen Evolution Reaction (OER) on RuO₂(110)
    In: ChemElectroChem Vol. 2 (2015) Nr. 5, pp. 707 - 713
    ISSN: 2196-0216
    Online Full Text: dx.doi.org/
  • Exner, Kai S.; Anton, Josef; Jacob, Timo; Over, Herbert
    Microscopic Insights into the Chlorine Evolution Reaction on RuO₂(110) : a Mechanistic Ab Initio Atomistic Thermodynamics Study
    In: Electrocatalysis Vol. 6 (2015) Nr. 2, pp. 163 - 172
    ISSN: 1868-2529; 1868-5994
    Online Full Text: dx.doi.org/
  • Exner, Kai S.; Anton, Josef; Jacob, Timo; Over, Herbert
    Chlorine Evolution Reaction on RuO₂(110) : Ab initio Atomistic Thermodynamics Study - Pourbaix Diagrams
    In: Electrochimica Acta Vol. 120 (2014) pp. 460 - 466
    ISSN: 0013-4686; 1873-3859
    Online Full Text: dx.doi.org/
  • Exner, Kai S.; Anton, Josef; Jacob, Timo; Over, Herbert
    Controlling selectivity in the chlorine evolution reaction over RuO₂-based catalysts
    In: Angewandte Chemie International Edition Vol. 53 (2014) Nr. 41, pp. 11032 - 11035
    ISSN: 1521-3773; 1433-7851; 0570-0833
    Online Full Text: dx.doi.org/