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Universitätsstr. 5
45141 Essen
45141 Essen
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S05 V06 E78
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Universitätsprofessor/in, Anorganische Chemie
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SoSe 2025
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WiSe 2024
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SoSe 2024
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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CCooperative Active Sites on Ag2Pt3TiS6 for Enhanced Low-Temperature Ammonia Fuel Cell ElectrocatalysisIn: Angewandte Chemie International Edition , Jg. 64 2025 , Nr. 6 , e202418691 , in pressDOI (Open Access)
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Conventional versus Unconventional Oxygen Reduction Reaction Intermediates on Single Atom CatalystsIn: ACS Applied Materials & Interfaces , Jg. 17 2025 , Nr. 4 , S. 6450 - 6459
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Degree of span control to determine the impact of different mechanisms and limiting steps : Oxygen evolution reaction over Co₃O₄(001) as a case studyIn: Journal of Catalysis , Jg. 443 2025 , 115970DOI (Open Access)
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Design Criteria for Active and Selective Catalysts in the Nitrogen Oxidation ReactionIn: ACS Physical Chemistry Au , Jg. 5 2025 , Nr. 1 , S. 38 - 46DOI (Open Access)
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Iridium nanoparticles embedded in ceria set a new benchmark for PEM water electrolyzersIn: Chem Catalysis , Jg. 5 2025 , Nr. 4 , 101355
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MXenes Spontaneously Form Active and Selective Single-Atom Centers under Anodic Polarization ConditionsIn: Journal of the American Chemical Society: JACS , Jg. 147 2025 , Nr. 1 , S. 161 - 168DOI (Open Access)
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Selective nitrogen reduction reaction on single-atom centers of molybdenum-based MXenes by pulsing the electrochemical potentialIn: Materials Today , Jg. 86 2025 , S. 575 - 579DOI (Open Access)
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Selectivity Control in the Nitrogen Reduction Reaction over Mo₂C MXene by a Nitrogen-Rich EnvironmentIn: ACS Catalysis , Jg. 15 2025 , S. 5589 - 5600DOI (Open Access)
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Stability of Single-Atom Centers of MXenes under Anodic Polarization ConditionsIn: Journal of Physical Chemistry C: Nanomaterials and Interfaces , Jg. 129 2025 , Nr. 21 , S. 9589 - 9601DOI (Open Access)
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Steering intrinsic activity in electrochemical nitrogen reduction reaction by coupling catalytic resonance theory and breaking scaling relationIn: Electrochimica Acta , Jg. 530 2025 , 146391DOI (Open Access)
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Trends in competing oxygen and chlorine evolution reactions over electrochemically formed single-atom centers of MXenesIn: Journal of Materials Chemistry A: Materials for Energy and Sustainability , Jg. 13 2025 , Nr. 22 , S. 16481 - 16490DOI (Open Access)
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Unveiling selectivity trends for CO₂ reduction reaction over Ti₃C₂Tₓ MXene : the key role of less-stable intermediate states and coadsorbatesIn: Materials Horizons 2025 , in pressDOI (Open Access)
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Best practices of modeling complex materials in electrocatalysis, exemplified by oxygen evolution reaction on pentlanditesIn: Physical Chemistry, Chemical Physics (PCCP) , Jg. 26 2024 , Nr. 34 , S. 22359 - 22370DOI (Open Access)
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Computational study of oxygen evolution reaction on flat and stepped surfaces of strontium titanateIn: Catalysis Today , Jg. 432 2024 , 114609
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Computationally screening non-precious single atom catalysts for oxygen reduction in alkaline mediaIn: Catalysis Today , Jg. 431 2024 , 114560DOI (Open Access)
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Continuous and Scalable Laser Synthesis of Atom Clusters with Tunable Surface Oxidation for Electrocatalytic Water SplittingIn: ACS Applied Energy Materials , Jg. 7 2024 , Nr. 9 , S. 4057 - 4067
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Editorial Overview: Fundamental and Theoretical Electrochemistry (2024) : Theoretical approaches for energy conversion on various time and length scalesIn: Current Opinion in Electrochemistry , Jg. 43 2024 , 101427
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Fluoride Substitution : Quantifying Surface Hydroxyls of Metal Oxides with Fluoride IonsIn: Advanced Materials Interfaces , Jg. 11 2024 , Nr. 26 , 2400237DOI (Open Access)
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Four Generations of Volcano Plots for the Oxygen Evolution Reaction : Beyond Proton-Coupled Electron Transfer Steps?In: Accounts of Chemical Research , Jg. 57 2024 , Nr. 9 , S. 1336 - 1345DOI (Open Access)
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Is the ∗O vs. ∗OH scaling relation intercept more relevant than the ∗OOH vs. ∗OH intercept to capture trends in the oxygen evolution reaction?In: Chem Catalysis , Jg. 4 2024 , Nr. 7 , 101039DOI (Open Access)
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MXenes as Electrocatalysts for the CO₂ Reduction Reaction : Recent Advances and Future ChallengesIn: ChemElectroChem , Jg. 11 2024 , Nr. 5 , e202300598DOI (Open Access)
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Refining Free-Energy Calculations for Electrochemical Reactions : Unveiling Corrections beyond Gas-Phase Errors for Solvated Species and IonsIn: Journal of Physical Chemistry C: Nanomaterials and Interfaces , Jg. 128 2024 , Nr. 33 , S. 13732 - 13742DOI (Open Access)
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Toward data‐ and mechanistic‐driven volcano plots in electrocatalysisIn: Electrochemical Science Advances , Jg. 4 2024 , Nr. 2 , e2200014DOI, Online Volltext (Open Access)
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Why efficient bifunctional hydrogen electrocatalysis requires a change in the reaction mechanismIn: iScience , Jg. 27 2024 , Nr. 2 , 108848DOI (Open Access)
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Combining descriptor-based analyses and mean-field modeling of the electrochemical interface to comprehend trends of catalytic processes at the solid/liquid interfaceIn: Journal of Energy Chemistry , Jg. 85 2023 , S. 288 - 290DOI (Open Access)
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First Principles Calculations of Hydrogen Evolution Reaction and Proton Migration on Stepped Surfaces of SrTiO₃In: Advanced Theory and Simulations , Jg. 6 2023 , Nr. 10, Special Issue: Computational Materials Science , 2200619DOI (Open Access)
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How data-driven approaches advance the search for materials relevant to energy conversion and storageIn: Materials Today Energy , Jg. 36 2023 , 101364DOI (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 , 014008DOI (Open Access)
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Importance of broken geometric symmetry of single-atom Pt sites for efficient electrocatalysisIn: Nature Communications , Jg. 14 2023 , Nr. 1 , 3233DOI (Open Access)
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Importance of the Walden Inversion for the Activity Volcano Plot of Oxygen EvolutionIn: Advanced Science , Jg. 10 2023 , Nr. 36 , 2305505DOI, Online Volltext (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 , 101284DOI (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 - 1758DOI (Open Access)
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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 - 529DOI (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 , Jg. 10 2023 , Nr. 6 , 2086DOI (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 , 2206485DOI (Open Access)
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Rapid Screening of Mechanistic Pathways for Oxygen-Reduction CatalystsIn: ChemCatChem , Jg. 15 2023 , Nr. 3 , e202201222DOI (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 - 254DOI (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 - 198DOI (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 - 263DOI (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 - 2880
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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 , 100979DOI (Open Access)
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Computational Pourbaix Diagrams for MXenes : A Key Ingredient toward Proper Theoretical Electrocatalytic StudiesIn: Advanced Theory and Simulations , Jg. 6 2022 , Nr. 10, Special Issue: Computational Materials Science , 2200217DOI (Open Access)
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Computational electrochemistry focusing on nanostructured catalysts : challenges and opportunitiesIn: Materials Today Energy , Jg. 28 2022 , 101083DOI (Open Access)
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Method to Determine the Bifunctional Index for the Oxygen Electrocatalysis from TheoryIn: ChemElectroChem , Jg. 9 2022 , Nr. 4 , e202101603DOI (Open Access)
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On the Optimization of Nitrogen-Reduction Electrocatalysts : Breaking Scaling Relation or Catalytic Resonance Theory?In: ChemCatChem , Jg. 14 2022 , Nr. 16 , e202200366DOI (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 2022 , Nr. 4 , e2100101DOI, Online Volltext (Open Access)
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Statistical analysis of breaking scaling relation in the oxygen evolution reactionIn: Electrochimica Acta , Jg. 412 2022 , 140125DOI (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 , e2100037DOI (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 - 10421
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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 - 48
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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 , 158015
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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 - 12246
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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 , 100673
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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 - 2104
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On the Lattice Oxygen Evolution Mechanism : Avoiding PitfallsIn: ChemCatChem , Jg. 13 2021 , Nr. 19 , S. 4066 - 4074DOI (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 - 138DOI, Online Volltext (Open Access)
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The Sabatier Principle in Electrocatalysis : Basics, Limitations, and ExtensionsIn: Frontiers in Energy Research , Jg. 9 2021 , 654460DOI, Online Volltext (Open Access)
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Why approximating electrocatalytic activity by a single free-energy change is insufficientIn: Electrochimica Acta , Jg. 375 2021 , S. 137975
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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 - 271DOI (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 , 100831DOI (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 - 12617DOI (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 - 1530
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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 , 135555
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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 - 828
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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 - 22458
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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 - 10240DOI (Open Access)
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Electrolyte Engineering as a Key Strategy Towards a Sustainable Energy Scenario?In: ChemElectroChem , Jg. 7 2020 , Nr. 3 , S. 594 - 595
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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 , 111155
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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 - 1455
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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 - 27229
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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 , 2005060
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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 - 2003
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Activity-Stability Volcano Plots for Material Optimization in ElectrocatalysisIn: ChemCatChem , Jg. 11 2019 , Nr. 14 , S. 3234 - 3241
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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 - 6765
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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 - 16928
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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 - 3409
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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 - 8001
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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 - 5329
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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 - 2344
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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 - 1879
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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 - 3117
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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 - 3248
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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 - 115DOI (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 - 3237
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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 - 2908
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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 - 1247
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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 - 2411
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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 - 7504
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Combined experiment and theory approach in surface chemistry : Stairway to heaven?In: Surface Science , Jg. 640 2015 , S. 165 - 180
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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 - 713
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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 - 172
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Chlorine Evolution Reaction on RuO₂(110) : Ab initio Atomistic Thermodynamics Study - Pourbaix DiagramsIn: Electrochimica Acta , Jg. 120 2014 , S. 460 - 466
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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 - 11035
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Editorial: Material and Composition Screening Approaches in Electrocatalysis and Battery ResearchIn: Frontiers in Energy Research , Jg. 9 2021 , 699376DOI (Open Access)
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Elementary reaction steps in electrocatalysis : Theory meets experimentIn: Encyclopedia of Solid-Liquid Interfaces / Wandelt, Klaus; Bussetti, Gianlorenzo (Hrsg.) 2024 , S. V3-65 - V3-92
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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 - 126
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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 - 238