Does a Thermoneutral Electrocatalyst Correspond to the Apex of a Volcano Plot for a Simple Two‐Electron Process?

Universality in Oxygen Evolution Electrocatalysis: High‐Throughput Screening and a Priori Determination of the Rate‐Determining Reaction Step

(2020) Kai S. Exner   ChemCatChem

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

Insights into the Electrochemical Oxygen Evolution Reaction with ab Initio Calculations and Microkinetic Modeling: Beyond the Limiting Potential Volcano

(2019) Colin F. Dickens et al.   Journal of Physical Chemistry C

Beyond the Traditional Volcano Concept: Overpotential-Dependent Volcano Plots Exemplified by the Chlorine Evolution Reaction over Transition-Metal Oxides

(2019) Kai S. Exner   Journal of Physical Chemistry C

Beyond the Rate-Determining Step in the Oxygen Evolution Reaction over a Single-Crystalline IrO2(110) Model Electrode: Kinetic Scaling Relations

(2019) Kai S. Exner et al.   ACS Catalysis

pH Effects on Hydrogen Evolution and Oxidation over Pt(111): Insights from First-Principles

(2019) Philomena Schlexer Lamoureux et al.   ACS Catalysis

Activity and Selectivity Trends in Electrocatalytic Nitrate Reduction on Transition Metals

(2019) Jin-Xun Liu et al.   ACS Catalysis

Shift of the Optimum Binding Energy at Higher Rates of Catalysis

(2019) Hideshi Ooka et al.   Journal of Physical Chemistry Letters

Potential-Dependent Volcano Plot for Oxygen Reduction: Mathematical Origin and Implications for Catalyst Design

(2019) Yufan Zhang et al.   Journal of Physical Chemistry Letters

Elucidating the Mechanism of Electrochemical N2 Reduction at the Ru(0001) Electrode

(2019) Ebrahim Tayyebi et al.   ACS Catalysis

Beyond thermodynamic-based material-screening concepts: Kinetic scaling relations exemplified by the chlorine evolution reaction over transition-metal oxides

(2019) Kai S. Exner   ELECTROCHIMICA ACTA

A Challenge to the G ∼ 0 Interpretation of Hydrogen Evolution

(2019) Per Lindgren et al.   ACS Catalysis

Maximal Predictability Approach for Identifying the Right Descriptors for Electrocatalytic Reactions

(2018) Dilip Krishnamurthy et al.   Journal of Physical Chemistry Letters

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

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

Activity Trends for Catalytic CO and NO Co-Oxidation at Low Temperature Diesel Emission Conditions

(2018) Yuying Song et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Mechanism of Isobutylene Polymerization: Quantum Chemical Insight into AlCl3/H2O-Catalyzed Reactions

(2018) Minh Nguyen Vo et al.   ACS Catalysis

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

(2018) Vaidish Sumaria et al.   ACS Catalysis

Elementary kinetics of nitrogen electroreduction on Fe surfaces

(2018) Sharad Maheshwari et al.   JOURNAL OF CHEMICAL PHYSICS

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

Energetic Span as a Rate-Determining Term for Electrocatalytic Volcanos

(2018) Junxiang Chen et al.   ACS Catalysis

Combining theory and experiment in electrocatalysis: Insights into materials design

(2017) Zhi Wei Seh et al.   SCIENCE

Reactivity Descriptors for the Activity of Molecular MN4 Catalysts for the Oxygen Reduction Reaction

(2016) José H. Zagal et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

A Critical Review on Hydrogen Evolution Electrocatalysis: Re-exploring the Volcano-relationship

(2016) Aleksandar R. Zeradjanin et al.   ELECTROANALYSIS

The Reaction Mechanism with Free Energy Barriers at Constant Potentials for the Oxygen Evolution Reaction at the IrO2 (110) Surface

(2016) Yuan Ping et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Theoretical Heterogeneous Catalysis: Scaling Relationships and Computational Catalyst Design

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

Quantifying Uncertainty in Activity Volcano Relationships for Oxygen Reduction Reaction

(2016) Siddharth Deshpande et al.   ACS Catalysis

Beyond the top of the volcano? – A unified approach to electrocatalytic oxygen reduction and oxygen evolution

(2016) Michael Busch et al.   Nano Energy

Selective Electrochemical Generation of Hydrogen Peroxide from Water Oxidation

(2015) Venkatasubramanian Viswanathan et al.   Journal of Physical Chemistry Letters

Electrochemical Barriers Made Simple

(2015) Karen Chan et al.   Journal of Physical Chemistry Letters

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

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

Facet Dependence of CO2 Reduction Paths on Cu Electrodes

(2015) Wenjia Luo et al.   ACS Catalysis

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

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

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

A comprehensive review on PEM water electrolysis

(2013) Marcelo Carmo et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

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

(2013) Marc T. M. Koper   Chemical Science

First-principles computational electrochemistry: Achievements and challenges

(2012) Federico Calle-Vallejo et al.   ELECTROCHIMICA ACTA

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

Universality in Oxygen Reduction Electrocatalysis on Metal Surfaces

(2012) Venkatasubramanian Viswanathan et al.   ACS Catalysis

Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces

(2011) Isabela C. Man et al.   ChemCatChem

Enzymatic versus Inorganic Oxygen Reduction Catalysts: Comparison of the Energy Levels in a Free-Energy Scheme

(2010) Christian H. Kjaergaard et al.   INORGANIC CHEMISTRY

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

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

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

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