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Universitätsstr. 5
45117 Essen
45117 Essen
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S05 V06 E78
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Juniorprofessor/in, Anorganische Chemie
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2023 SS
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2022 WS
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2022 SS
Die folgenden Publikationen sind in der Online-Universitätsbibliographie der Universität Duisburg-Essen verzeichnet. Weitere Informationen finden Sie gegebenenfalls auch auf den persönlichen Webseiten der Person.
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First Principles Calculations of Hydrogen Evolution Reaction and Proton Migration on Stepped Surfaces of SrTiO₃In: Advanced Theory and Simulations (2023)ISSN: 2513-0390Online Volltext: dx.doi.org/ (Open Access)
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Implications of the M-OO∙∙OO-M recombination mechanism on materials screening and the oxygen evolution reactionIn: JPhys Energy Jg. 5 (2023) Nr. 1,ISSN: 2515-7655Online Volltext: dx.doi.org/ (Open Access)
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Importance of the volcano slope to comprehend activity and selectivity trends in electrocatalysisIn: Current Opinion in Electrochemistry Jg. 39 (2023)ISSN: 2451-9111; 2451-9103Online Volltext: dx.doi.org/ (Open Access)
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Materials Screening by the Descriptor Gmₐₓ(η) : The Free-Energy Span Model in ElectrocatalysisIn: ACS Catalysis Jg. 13 (2023) Nr. 3, S. 1740 - 1758ISSN: 2155-5435Online Volltext: dx.doi.org/
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On the concept of metal-hydrogen peroxide batteries : Improvement over metal-air batteries?In: Energy Advances Jg. 2 (2023) Nr. 4, S. 522 - 529ISSN: 2753-1457Online Volltext: dx.doi.org/ (Open Access)
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On the mechanistic complexity of oxygen evolution : potential-dependent switching of the mechanism at the volcano apexIn: Materials Horizons (2023) in pressISSN: 2051-6355; 2051-6347Online Volltext: dx.doi.org/ (Open Access)
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Photomechanical Laser Fragmentation of IrO₂ Microparticles for the Synthesis of Active and Redox-Sensitive Colloidal NanoclustersIn: Small Jg. 19 (2023) Nr. 10,ISSN: 1613-6810; 1613-6829Online Volltext: dx.doi.org/ (Open Access)
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Rapid Screening of Mechanistic Pathways for Oxygen-Reduction CatalystsIn: ChemCatChem Jg. 15 (2023) Nr. 3,ISSN: 1867-3899; 1867-3880Online Volltext: dx.doi.org/ (Open Access)
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Standard-state entropies and their impact on the potential-dependent apparent activation energy in electrocatalysisIn: Journal of Energy Chemistry Jg. 83 (2023) S. 247 - 254ISSN: 2095-4956Online Volltext: dx.doi.org/ (Open Access)
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Steering Selectivity in the Four-Electron and Two-Electron Oxygen Reduction Reactions : On the Importance of the Volcano SlopeIn: ACS Physical Chemistry Au Jg. 3 (2023) Nr. 2, S. 190 - 198ISSN: 2694-2445Online Volltext: dx.doi.org/ (Open Access)
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Theoretical study of the mechanism of the hydrogen evolution reaction on the V₂C MXene : Thermodynamic and kinetic aspectsIn: Journal of Catalysis Jg. 421 (2023) S. 252 - 263ISSN: 0021-9517; 1090-2694Online Volltext: dx.doi.org/ (Open Access)
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Beyond the thermodynamic volcano picture in the nitrogen reduction reaction over transition-metal oxides : Implications for materials screeningIn: Chinese Journal of Catalysis Jg. 43 (2022) Nr. 11, S. 2871 - 2880ISSN: 1872-2067; 0253-9837Online Volltext: dx.doi.org/
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Circumventing the OCl versus OOH scaling relation in the chlorine evolution reaction : Beyond dimensionally stable anodesIn: Current Opinion in Electrochemistry Jg. 34 (2022)ISSN: 2451-9111; 2451-9103Online Volltext: dx.doi.org/ (Open Access)
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Computational Pourbaix Diagrams for MXenes : A Key Ingredient toward Proper Theoretical Electrocatalytic StudiesIn: Advanced Theory and Simulations (2022) in pressISSN: 2513-0390Online Volltext: dx.doi.org/ (Open Access)
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Computational electrochemistry focusing on nanostructured catalysts : challenges and opportunitiesIn: Materials Today Energy Jg. 28 (2022)ISSN: 2468-6069Online Volltext: dx.doi.org/ (Open Access)
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Method to Determine the Bifunctional Index for the Oxygen Electrocatalysis from TheoryIn: ChemElectroChem Jg. 9 (2022) Nr. 4,ISSN: 2196-0216Online Volltext: dx.doi.org/ (Open Access)
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On the Optimization of Nitrogen-Reduction Electrocatalysts : Breaking Scaling Relation or Catalytic Resonance Theory?In: ChemCatChem (2022) in pressISSN: 1867-3899; 1867-3880Online Volltext: dx.doi.org/ (Open Access)
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Statistical analysis of breaking scaling relation in the oxygen evolution reactionIn: Electrochimica Acta Jg. 412 (2022)ISSN: 0013-4686; 1873-3859Online Volltext: dx.doi.org/ (Open Access)
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Why the microkinetic modeling of experimental tafel plots requires knowledge of the reaction intermediate's binding energyIn: Electrochemical Science Advances Jg. 2 (2022) Nr. 4,ISSN: 2698-5977Online Volltext: dx.doi.org/ (Open Access)
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A Universal Approach to Quantify Overpotential-Dependent Selectivity Trends for the Competing Oxygen Evolution and Peroxide Formation Reactions : A Case Study on Graphene Model ElectrodesIn: Journal of Physical Chemistry C: Nanomaterials and Interfaces Jg. 125 (2021) Nr. 19, S. 10413 - 10421ISSN: 1932-7447; 1932-7455Online Volltext: dx.doi.org/
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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 Jg. 8 (2021) Nr. 1, S. 46 - 48ISSN: 2196-0216Online Volltext: dx.doi.org/
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Characterization of Ti electrodes electrophoretically coated with IrO₂-Ta₂O₅ films with different Ir:Ta molar ratiosIn: Journal of Alloys and Compounds Jg. 862 (2021)ISSN: 0925-8388; 1873-4669Online Volltext: dx.doi.org/
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General Efficacy of Atomically Dispersed Pt Catalysts for the Chlorine Evolution Reaction : Potential-Dependent Switching of the Kinetics and MechanismIn: ACS Catalysis Jg. 11 (2021) Nr. 19, S. 12232 - 12246ISSN: 2155-5435Online Volltext: dx.doi.org/
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Hydrogen electrocatalysis revisited : Weak bonding of adsorbed hydrogen as the design principle for active electrode materialsIn: Current Opinion in Electrochemistry Jg. 26 (2021)ISSN: 2451-9111; 2451-9103Online Volltext: dx.doi.org/
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Method to Construct Volcano Relations by Multiscale Modeling : Building Bridges between the Catalysis and Biosimulation CommunitiesIn: Journal of Physical Chemistry B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical Chemistry Jg. 125 (2021) Nr. 8, S. 2098 - 2104ISSN: 1520-6106; 1089-5647; 1520-5207Online Volltext: dx.doi.org/
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On the Lattice Oxygen Evolution Mechanism : Avoiding PitfallsIn: ChemCatChem Jg. 13 (2021) Nr. 19, S. 4066 - 4074ISSN: 1867-3899; 1867-3880Online Volltext: dx.doi.org/ (Open Access)
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On the optimum binding energy for the hydrogen evolution reaction: How do experiments contribute?In: Electrochemical Science Advances Jg. 2 (2021) Nr. 4,ISSN: 2698-5977Online Volltext: dx.doi.org/ (Open Access)
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Skalierungsbeziehungen in der Sauerstoffgasentwicklung : Fluch oder Segen?In: Unikate: Berichte aus Forschung und Lehre (2021) Nr. 57: Katalyse : Alles andere als oberflächlich, S. 133 - 138ISSN: 0944-6060; 1869-3881Online Volltext: dx.doi.org/ Online Volltext (Open Access)
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The Sabatier Principle in Electrocatalysis : Basics, Limitations, and ExtensionsIn: Frontiers in Energy Research Jg. 9 (2021)ISSN: 2296-598XOnline Volltext: dx.doi.org/ Online Volltext (Open Access)
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The electrochemical-step asymmetry indexIn: MethodsX Jg. 8 (2021)ISSN: 2215-0161Online Volltext: dx.doi.org/ (Open Access)
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Why approximating electrocatalytic activity by a single free-energy change is insufficientIn: Electrochimica Acta Jg. 375 (2021) S. 137975ISSN: 0013-4686; 1873-3859Online Volltext: dx.doi.org/
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Why the breaking of the OOH versus OH scaling relation might cause decreased electrocatalytic activityIn: Chem Catalysis Jg. 1 (2021) Nr. 2, S. 258 - 271ISSN: 2667-1093; 2667-1107Online Volltext: dx.doi.org/ (Open Access)
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Why the optimum thermodynamic free-energy landscape of the oxygen evolution reaction reveals an asymmetric shapeIn: Materials Today Energy Jg. 21 (2021)ISSN: 2468-6069Online Volltext: dx.doi.org/ (Open Access)
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A Universal Descriptor for the Screening of Electrode Materials for Multiple-Electron Processes : Beyond the Thermodynamic OverpotentialIn: ACS Catalysis Jg. 10 (2020) Nr. 21, S. 12607 - 12617ISSN: 2155-5435Online Volltext: dx.doi.org/ (Open Access)
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Beyond Dimensionally Stable Anodes : Single-Atom Catalysts with Superior Chlorine SelectivityIn: ChemElectroChem Jg. 7 (2020) Nr. 7, S. 1528 - 1530ISSN: 2196-0216Online Volltext: dx.doi.org/
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Beyond thermodynamic-based material-screening concepts : Kinetic scaling relations exemplified by the chlorine evolution reaction over transition-metal oxidesIn: Electrochimica Acta Jg. 334 (2020)ISSN: 0013-4686; 1873-3859Online Volltext: dx.doi.org/
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Comparison of the Conventional Volcano Analysis with a Unifying Approach : Material Screening Based on a Combination of Experiment and TheoryIn: Journal of Physical Chemistry C: Nanomaterials and Interfaces Jg. 124 (2020) Nr. 1, S. 822 - 828ISSN: 1932-7447; 1932-7455Online Volltext: dx.doi.org/
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Design criteria for the competing chlorine and oxygen evolution reactions : avoid the OCl adsorbate to enhance chlorine selectivityIn: Physical Chemistry, Chemical Physics (PCCP) Jg. 22 (2020) Nr. 39, S. 22451 - 22458ISSN: 1463-9076; 1463-9084Online Volltext: dx.doi.org/
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Does a Thermoneutral Electrocatalyst Correspond to the Apex of a Volcano Plot for a Simple Two-Electron Process?In: Angewandte Chemie International Edition Jg. 59 (2020) Nr. 26, S. 10236 - 10240ISSN: 1521-3773; 1433-7851; 0570-0833Online Volltext: dx.doi.org/
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Electrolyte Engineering as a Key Strategy Towards a Sustainable Energy Scenario?In: ChemElectroChem Jg. 7 (2020) Nr. 3, S. 594 - 595ISSN: 2196-0216Online Volltext: dx.doi.org/
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Identifying a gold nanoparticle as a proactive carrier for transport of a doxorubicin-peptide complexIn: Colloids and Surfaces B: Biointerfaces Jg. 194 (2020)ISSN: 0927-7765; 1873-4367Online Volltext: dx.doi.org/
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Overpotential-Dependent Volcano Plots to Assess Activity Trends in the Competing Chlorine and Oxygen Evolution ReactionsIn: ChemElectroChem Jg. 7 (2020) Nr. 6, S. 1448 - 1455ISSN: 2196-0216Online Volltext: dx.doi.org/
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Paradigm change in hydrogen electrocatalysis : the volcano's apex is located at weak bonding of the reaction intermediateIn: International Journal of Hydrogen Energy Jg. 45 (2020) Nr. 51, S. 27221 - 27229ISSN: 0360-3199; 1879-3487Online Volltext: dx.doi.org/
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Recent Progress in the Development of Screening Methods to Identify Electrode Materials for the Oxygen Evolution ReactionIn: Advanced Functional Materials Jg. 30 (2020) Nr. 42,ISSN: 1616-301X; 1616-3028Online Volltext: dx.doi.org/
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Universality in Oxygen Evolution Electrocatalysis : High-Throughput Screening and a Priori Determination of the Rate-Determining Reaction StepIn: ChemCatChem Jg. 12 (2020) Nr. 7, S. 2000 - 2003ISSN: 1867-3899; 1867-3880Online Volltext: dx.doi.org/
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Activity-Stability Volcano Plots for Material Optimization in ElectrocatalysisIn: ChemCatChem Jg. 11 (2019) Nr. 14, S. 3234 - 3241ISSN: 1867-3899; 1867-3880Online Volltext: dx.doi.org/
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Beyond the Rate-Determining Step in the Oxygen Evolution Reaction over a Single-Crystalline IrO₂(110) Model Electrode : Kinetic Scaling RelationsIn: ACS Catalysis Jg. 9 (2019) Nr. 8, S. 6755 - 6765ISSN: 2155-5435Online Volltext: dx.doi.org/
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Beyond the Traditional Volcano Concept : Overpotential-Dependent Volcano Plots Exemplified by the Chlorine Evolution Reaction over Transition-Metal OxidesIn: Journal of Physical Chemistry C: Nanomaterials and Interfaces Jg. 123 (2019) Nr. 27, S. 16921 - 16928ISSN: 1932-7447; 1932-7455Online Volltext: dx.doi.org/
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Controlling Stability and Selectivity in the Competing Chlorine and Oxygen Evolution Reaction over Transition Metal Oxide ElectrodesIn: ChemElectroChem Jg. 6 (2019) Nr. 13, S. 3401 - 3409ISSN: 2196-0216Online Volltext: dx.doi.org/
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Design criteria for oxygen evolution electrocatalysts from first principles: : Introduction of a unifying material-screening approachIn: ACS Applied Energy Materials Jg. 2 (2019) Nr. 11, S. 7991 - 8001ISSN: 2574-0962Online Volltext: dx.doi.org/
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Is Thermodynamics a Good Descriptor for the Activity? : Re-Investigation of Sabatier's Principle by the Free Energy Diagram in ElectrocatalysisIn: ACS Catalysis Jg. 9 (2019) Nr. 6, S. 5320 - 5329ISSN: 2155-5435Online Volltext: dx.doi.org/
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Recent Advancements Towards Closing the Gap between Electrocatalysis and Battery Science Communities : The Computational Lithium Electrode and Activity–Stability Volcano PlotsIn: ChemSusChem Jg. 12 (2019) Nr. 11, S. 2330 - 2344ISSN: 1864-564X; 1864-5631Online Volltext: dx.doi.org/
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A Universal Approach to Determine the Free Energy Diagram of an Electrocatalytic ReactionIn: ACS Catalysis Jg. 8 (2018) Nr. 3, S. 1864 - 1879ISSN: 2155-5435Online Volltext: dx.doi.org/
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A short perspective of modeling electrode materials in lithium-ion batteries by the ab initio atomistic thermodynamics approachIn: Journal of Solid State Electrochemistry Jg. 22 (2018) Nr. 10, S. 3111 - 3117ISSN: 1432-8488; 1433-0768Online Volltext: dx.doi.org/
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Activity – Stability Volcano Plots for the Investigation of Nano-Sized Electrode Materials in Lithium-Ion BatteriesIn: ChemElectroChem Jg. 5 (2018) Nr. 21, S. 3243 - 3248ISSN: 2196-0216Online Volltext: dx.doi.org/
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Kinetic study of gold nanoparticles synthesized in the presence of chitosan and citric acidIn: Colloids and Surfaces A: Physicochemical and Engineering Aspects Jg. 557 (2018) S. 106 - 115ISSN: 0927-7757; 1873-4359Online Volltext: dx.doi.org/ Online Volltext (Open Access)
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Constrained Ab Initio Thermodynamics : Transferring the Concept of Surface Pourbaix Diagrams in Electrocatalysis to Electrode Materials in Lithium-Ion BatteriesIn: ChemElectroChem Jg. 4 (2017) Nr. 12, S. 3231 - 3237ISSN: 2196-0216Online Volltext: dx.doi.org/
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Full Free Energy Diagram of an Electrocatalytic Reaction over a Single-Crystalline Model ElectrodeIn: ChemElectroChem Jg. 4 (2017) Nr. 11, S. 2902 - 2908ISSN: 2196-0216Online Volltext: dx.doi.org/
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Kinetics of Electrocatalytic Reactions from First-Principles : A Critical Comparison with the Ab Initio Thermodynamics ApproachIn: Accounts of Chemical Research Jg. 50 (2017) Nr. 5, S. 1240 - 1247ISSN: 0001-4842; 1520-4898Online Volltext: dx.doi.org/
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Temperature-Dependent Kinetic Studies of the Chlorine Evolution Reaction over RuO₂(110) Model ElectrodesIn: ACS Catalysis Jg. 7 (2017) Nr. 4, S. 2403 - 2411ISSN: 2155-5435Online Volltext: dx.doi.org/
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Full Kinetics from First Principles of the Chlorine Evolution Reaction over a RuO₂(110) Model ElectrodeIn: Angewandte Chemie International Edition Jg. 55 (2016) Nr. 26, S. 7501 - 7504ISSN: 1521-3773; 1433-7851; 0570-0833Online Volltext: dx.doi.org/
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Combined experiment and theory approach in surface chemistry : Stairway to heaven?In: Surface Science Jg. 640 (2015) S. 165 - 180ISSN: 0039-6028; 1879-2758Online Volltext: dx.doi.org/
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Ligand Effects and Their Impact on Electrocatalytic Processes Exemplified with the Oxygen Evolution Reaction (OER) on RuO₂(110)In: ChemElectroChem Jg. 2 (2015) Nr. 5, S. 707 - 713ISSN: 2196-0216Online Volltext: dx.doi.org/
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Microscopic Insights into the Chlorine Evolution Reaction on RuO₂(110) : a Mechanistic Ab Initio Atomistic Thermodynamics StudyIn: Electrocatalysis Jg. 6 (2015) Nr. 2, S. 163 - 172ISSN: 1868-2529; 1868-5994Online Volltext: dx.doi.org/
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Chlorine Evolution Reaction on RuO₂(110) : Ab initio Atomistic Thermodynamics Study - Pourbaix DiagramsIn: Electrochimica Acta Jg. 120 (2014) S. 460 - 466ISSN: 0013-4686; 1873-3859Online Volltext: dx.doi.org/
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Controlling selectivity in the chlorine evolution reaction over RuO₂-based catalystsIn: Angewandte Chemie International Edition Jg. 53 (2014) Nr. 41, S. 11032 - 11035ISSN: 1521-3773; 1433-7851; 0570-0833Online Volltext: dx.doi.org/
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Editorial: Material and Composition Screening Approaches in Electrocatalysis and Battery ResearchIn: Frontiers in Energy Research Jg. 9 (2021)ISSN: 2296-598XOnline Volltext: dx.doi.org/ (Open Access)
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Recent advancements in AB initio screening of electrode materials for lithium-ion batteriesIn: Lithium-Ion batteries: properties, advantages and limitations / Morneau, Chappell (Hrsg.) 2020, S. 107 - 126ISBN: 978-1-5361-6845-7; 978-1-5361-6846-4
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Advanced ab initio atomistic thermodynamics for lithium-ion batteriesIn: Lithium-ion batteries: materials, applications and technology / Castillo, Lana; Cook, Geoffrey (Hrsg.) 2018, S. 217 - 238ISBN: 978-1-5361-3498-8; 978-1-5361-3497-1