Controlling Stability and Selectivity in the Competing Chlorine and Oxygen Evolution Reaction over Transition Metal Oxide Electrodes

Chlorine evolution reaction electrocatalysis on RuO2(110) and IrO2(110) grown using molecular-beam epitaxy

(2019) Ding-Yuan Kuo et al.   JOURNAL OF CHEMICAL PHYSICS

Direct Electrolytic Splitting of Seawater: Opportunities and Challenges

(2019) Sören Dresp et al.   ACS Energy Letters

Is Thermodynamics a Good Descriptor for the Activity? Re-Investigation of Sabatier’s Principle by the Free Energy Diagram in Electrocatalysis

(2019) Kai S. Exner   ACS Catalysis

Measurement of competition between oxygen evolution and chlorine evolution using rotating ring-disk electrode voltammetry

(2018) J.G. Vos et al.   JOURNAL OF ELECTROANALYTICAL CHEMISTRY

Surface Orientation Dependent Water Dissociation on Rutile Ruthenium Dioxide

(2018) Reshma R. Rao et al.   Journal of Physical Chemistry C

A short perspective of modeling electrode materials in lithium-ion batteries by the ab initio atomistic thermodynamics approach

(2018) Kai S. Exner   JOURNAL OF SOLID STATE ELECTROCHEMISTRY

MnOx/IrOx as selective oxygen evolution electrocatalyst in acidic chloride solution

(2018) Jan G. Vos et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A Universal Approach To Determine the Free Energy Diagram of an Electrocatalytic Reaction

(2018) Kai S. Exner et al.   ACS Catalysis

Direct Electrolytic Splitting of Seawater: Activity, Selectivity, Degradation, and Recovery Studied from the Molecular Catalyst Structure to the Electrolyzer Cell Level

(2018) Sören Dresp et al.   Advanced Energy Materials

Quantifying Confidence in DFT Predicted Surface Pourbaix Diagrams of Transition Metal Electrode-Electrolyte Interfaces

(2018) Olga Vinogradova et al.   LANGMUIR

Quantifying Confidence in DFT Predicted Surface Pourbaix Diagrams and Associated Reaction Pathways for Chlorine Evolution

(2018) Vaidish Sumaria et al.   ACS Catalysis

Measurements of Oxygen Electroadsorption Energies and Oxygen Evolution Reaction on RuO2(110): A Discussion of the Sabatier Principle and Its Role in Electrocatalysis

(2018) Ding-Yuan Kuo et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Surface Termination and Composition Control of Activity of the CoxNi1–xFe2O4(001) Surface for Water Oxidation: Insights from DFT+U Calculations

(2018) Hamidreza Hajiyani et al.   ACS Catalysis

Towards identifying the active sites on RuO2(110) in catalyzing oxygen evolution

(2017) Reshma R. Rao et al.   Energy & Environmental Science

Jacob’s Ladder as Sketched by Escher: Assessing the Performance of Broadly Used Density Functionals on Transition Metal Surface Properties

(2017) Lorena Vega et al.   Journal of Chemical Theory and Computation

A Theoretical Investigation into the Role of Surface Defects for Oxygen Evolution on RuO2

(2017) Colin F. Dickens et al.   Journal of Physical Chemistry C

Influence of Surface Adsorption on the Oxygen Evolution Reaction on IrO2(110)

(2017) Ding-Yuan Kuo et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Combining theory and experiment in electrocatalysis: Insights into materials design

(2017) Zhi Wei Seh et al.   SCIENCE

How covalence breaks adsorption-energy scaling relations and solvation restores them

(2017) Federico Calle-Vallejo et al.   Chemical Science

Temperature-Dependent Kinetic Studies of the Chlorine Evolution Reaction over RuO2(110) Model Electrodes

(2017) Iman Sohrabnejad-Eskan et al.   ACS Catalysis

Computational investigation of CO2 electroreduction on tin oxide and predictions of Ti, V, Nb and Zr dopants for improved catalysis

(2017) Karthikeyan Saravanan et al.   Journal of Materials Chemistry A

Full Free Energy Diagram of an Electrocatalytic Reaction over a Single-Crystalline Model Electrode

(2017) Kai S. Exner et al.   ChemElectroChem

Constrained Ab Initio Thermodynamics: Transferring the Concept of Surface Pourbaix Diagrams in Electrocatalysis to Electrode Materials in Lithium-Ion Batteries

(2017) Kai S. Exner   ChemElectroChem

Orientation-Dependent Oxygen Evolution on RuO2 without Lattice Exchange

(2017) Kelsey A. Stoerzinger et al.   ACS Energy Letters

Full Kinetics from First Principles of the Chlorine Evolution Reaction over a RuO2 (110) Model Electrode

(2016) Kai S. Exner et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Computational catalyst screening: Scaling, bond-order and catalysis

(2016) Frank Abild-Pedersen   CATALYSIS TODAY

Selectivity between Oxygen and Chlorine Evolution in the Chlor-Alkali and Chlorate Processes

(2016) Rasmus K. B. Karlsson et al.   CHEMICAL REVIEWS

Design Criteria, Operating Conditions, and Nickel-Iron Hydroxide Catalyst Materials for Selective Seawater Electrolysis

(2016) Fabio Dionigi et al.   ChemSusChem

Atomic-Scale Analysis of the RuO2/Water Interface under Electrochemical Conditions

(2016) Eriko Watanabe et al.   Journal of Physical Chemistry C

Theoretical Heterogeneous Catalysis: Scaling Relationships and Computational Catalyst Design

(2016) Jeffrey Greeley   Annual Review of Chemical and Biomolecular Engineering

Bond Order Conservation Strategies in Catalysis Applied to the NH3 Decomposition Reaction

(2016) Liang Yu et al.   ACS Catalysis

How Doped MoS2 Breaks Transition-Metal Scaling Relations for CO2 Electrochemical Reduction

(2016) Xin Hong et al.   ACS Catalysis

A Linear Response DFT+U Study of Trends in the Oxygen Evolution Activity of Transition Metal Rutile Dioxides

(2015) Zhongnan Xu et al.   Journal of Physical Chemistry C

Activity volcanoes for the electrocatalysis of homolytic and heterolytic hydrogen evolution

(2015) Marc T. M. Koper   JOURNAL OF SOLID STATE ELECTROCHEMISTRY

Structure Sensitivity of the Oxygen Evolution Reaction Catalyzed by Cobalt(II,III) Oxide

(2015) Craig P. Plaisance et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Introducing structural sensitivity into adsorption–energy scaling relations by means of coordination numbers

(2015) Federico Calle-Vallejo et al.   Nature Chemistry

Tuning oxide activity through modification of the crystal and electronic structure: from strain to potential polymorphs

(2015) Zhongnan Xu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Finding optimal surface sites on heterogeneous catalysts by counting nearest neighbors

(2015) F. Calle-Vallejo et al.   SCIENCE

Volcano Activity Relationships for Proton-Coupled Electron Transfer Reactions in Electrocatalysis

(2015) Marc T. M. Koper   TOPICS IN CATALYSIS

Ligand Effects and Their Impact on Electrocatalytic Processes Exemplified with the Oxygen Evolution Reaction (OER) on RuO2(110)

(2015) Kai S. Exner et al.   ChemElectroChem

Controlling Selectivity in the Chlorine Evolution Reaction over RuO2-Based Catalysts

(2014) Kai S. Exner et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Unifying Kinetic and Thermodynamic Analysis of 2 e– and 4 e– Reduction of Oxygen on Metal Surfaces

(2014) Heine A. Hansen et al.   Journal of Physical Chemistry C

Orientation-Dependent Oxygen Evolution Activities of Rutile IrO2 and RuO2

(2014) Kelsey A. Stoerzinger et al.   Journal of Physical Chemistry Letters

On the faradaic selectivity and the role of surface inhomogeneity during the chlorine evolution reaction on ternary Ti–Ru–Ir mixed metal oxide electrocatalysts

(2014) Aleksandar R. Zeradjanin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Beyond the volcano limitations in electrocatalysis – oxygen evolution reaction

(2014) Niels Bendtsen Halck et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Volcano plots in hydrogen electrocatalysis – uses and abuses

(2014) Paola Quaino et al.   Beilstein Journal of Nanotechnology

Scaling relations between adsorption energies for computational screening and design of catalysts

(2014) Matthew M. Montemore et al.   Catalysis Science & Technology

Microscopic Insights into the Chlorine Evolution Reaction on RuO2(110): a Mechanistic Ab Initio Atomistic Thermodynamics Study

(2014) Kai S. Exner et al.   Electrocatalysis

Selectivity of Nanocrystalline IrO2-Based Catalysts in Parallel Chlorine and Oxygen Evolution

(2014) Elizaveta Kuznetsova et al.   Electrocatalysis

Benchmarking the Stability of Oxygen Evolution Reaction Catalysts: The Importance of Monitoring Mass Losses

(2014) Rasmus Frydendal et al.   ChemElectroChem

Theoretical Considerations on the Electroreduction of CO to C2Species on Cu(100) Electrodes

(2013) Federico Calle-Vallejo et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Chlorine Evolution Reaction on RuO2(110): Ab initio Atomistic Thermodynamics Study - Pourbaix Diagrams

(2013) Kai S. Exner et al.   ELECTROCHIMICA ACTA

Theory of multiple proton–electron transfer reactions and its implications for electrocatalysis

(2013) Marc T. M. Koper   Chemical Science

Surface Chemistry of Ruthenium Dioxide in Heterogeneous Catalysis and Electrocatalysis: From Fundamental to Applied Research

(2012) Herbert Over   CHEMICAL REVIEWS

Role of Water in the Chlorine Evolution Reaction at RuO2-Based Electrodes-Understanding Electrocatalysis as a Resonance Phenomenon

(2012) Aleksandar R. Zeradjanin et al.   ChemSusChem

Analysis of electrocatalytic reaction schemes: distinction between rate-determining and potential-determining steps

(2012) Marc T. M. Koper   JOURNAL OF SOLID STATE ELECTROCHEMISTRY

Physical and Chemical Nature of the Scaling Relations between Adsorption Energies of Atoms on Metal Surfaces

(2012) F. Calle-Vallejo et al.   PHYSICAL REVIEW LETTERS

Visualization of Chlorine Evolution at Dimensionally Stable Anodes by Means of Scanning Electrochemical Microscopy

(2011) Aleksandar R. Zeradjanin et al.   ANALYTICAL CHEMISTRY

Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces

(2011) Isabela C. Man et al.   ChemCatChem

Thermodynamic theory of multi-electron transfer reactions: Implications for electrocatalysis

(2010) Marc T.M. Koper   JOURNAL OF ELECTROANALYTICAL CHEMISTRY

Modeling the Electrochemical Hydrogen Oxidation and Evolution Reactions on the Basis of Density Functional Theory Calculations

(2010) Egill Skúlason et al.   Journal of Physical Chemistry C

Mechanism and Tafel Lines of Electro-Oxidation of Water to Oxygen on RuO2(110)

(2010) Ya-Hui Fang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Theoretical Elucidation of the Competitive Electro-oxidation Mechanisms of Formic Acid on Pt(111)

(2010) Wang Gao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Reactivity Theory of Transition-Metal Surfaces: A Brønsted−Evans−Polanyi Linear Activation Energy−Free-Energy Analysis

(2009) Rutger A. van Santen et al.   CHEMICAL REVIEWS

Towards the computational design of solid catalysts

(2009) J. K. Nørskov et al.   Nature Chemistry

Electrochemical chlorine evolution at rutile oxide (110) surfaces

(2009) Heine A. Hansen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Chlor-alkali electrolysis with oxygen depolarized cathodes: history, present status and future prospects

(2008) Imad Moussallem et al.   JOURNAL OF APPLIED ELECTROCHEMISTRY

Surface Pourbaix diagrams and oxygen reduction activity of Pt, Ag and Ni(111) surfaces studied by DFT

(2008) Heine A. Hansen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS