Structure and Reactivity of IrOx Nanoparticles for the Oxygen Evolution Reaction in Electrocatalysis: An Electronic Structure Theory Study

Role of Defects in the Interplay between Adsorbate Evolving and Lattice Oxygen Mechanisms of the Oxygen Evolution Reaction in RuO2 and IrO2

(2020) Alexandra Zagalskaya et al.   ACS Catalysis

Operando identification of site-dependent water oxidation activity on ruthenium dioxide single-crystal surfaces

(2020) Reshma R. Rao et al.   Nature Catalysis

Recent Progress in the Development of Screening Methods to Identify Electrode Materials for the Oxygen Evolution Reaction

(2020) Kai S. Exner   ADVANCED FUNCTIONAL MATERIALS

The ORCA quantum chemistry program package

(2020) Frank Neese et al.   JOURNAL OF CHEMICAL PHYSICS

A Universal Descriptor for the Screening of Electrode Materials for Multiple-Electron Processes: Beyond the Thermodynamic Overpotential

(2020) Kai S. Exner   ACS Catalysis

Investigating the stability of graphitic carbon materials in electrocatalysis using electronic structure methods

(2020) Corentin Poidevin et al.   CARBON

Key role of chemistry versus bias in electrocatalytic oxygen evolution

(2020) Hong Nhan Nong et al.   NATURE

Grand canonical simulations of electrochemical interfaces in implicit solvation models

(2019) Nicolas G. Hörmann et al.   JOURNAL OF CHEMICAL PHYSICS

In Situ X-ray Spectroscopy of the Electrochemical Development of Iridium Nanoparticles in Confined Electrolyte

(2019) Lorenz J. Frevel et al.   Journal of Physical Chemistry C

Ab Initio Thermodynamics Insight into the Structural Evolution of Working IrO2 Catalysts in Proton-Exchange Membrane Electrolyzers

(2019) Daniel Opalka et al.   ACS Catalysis

Revealing the Reactivity of the Iridium Trioxide Intermediate for the Oxygen Evolution Reaction in Acidic Media

(2019) Paul E. Pearce et al.   CHEMISTRY OF MATERIALS

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

Impact of Ir-Valence Control and Surface Nanostructure on Oxygen Evolution Reaction over a Highly Efficient Ir–TiO2 Nanorod Catalyst

(2019) Junfang Cheng et al.   ACS Catalysis

Importance of Water Structure and Catalyst–Electrolyte Interface on the Design of Water Splitting Catalysts

(2019) Ronguang Zhang et al.   CHEMISTRY OF MATERIALS

The Common Intermediates of Oxygen Evolution and Dissolution Reactions during Water Electrolysis on Iridium

(2018) Olga Kasian et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Operando Evidence for a Universal Oxygen Evolution Mechanism on Thermal and Electrochemical Iridium Oxides

(2018) Viktoriia A. Saveleva et al.   Journal of Physical Chemistry Letters

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

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

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

(2018) Vaidish Sumaria 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

Operando XAS Study of the Surface Oxidation State on a Monolayer IrOx on RuOx and Ru Oxide Based Nanoparticles for Oxygen Evolution in Acidic Media

(2017) Anders F. Pedersen et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Importance of Surface IrOx in Stabilizing RuO2 for Oxygen Evolution

(2017) María Escudero-Escribano et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Solvation Effects for Oxygen Evolution Reaction Catalysis on IrO2(110)

(2017) Joseph A. Gauthier et al.   Journal of Physical Chemistry C

Identifying Key Structural Features of IrOx Water Splitting Catalysts

(2017) Elena Willinger 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

In situ observation of reactive oxygen species forming on oxygen-evolving iridium surfaces

(2017) Verena Pfeifer et al.   Chemical Science

Understanding activity trends in electrochemical water oxidation to form hydrogen peroxide

(2017) Xinjian Shi et al.   Nature Communications

Iridium Oxide for the Oxygen Evolution Reaction: Correlation between Particle Size, Morphology, and the Surface Hydroxo Layer from Operando XAS

(2016) Daniel F. Abbott et al.   CHEMISTRY OF MATERIALS

Prediction of pKa Using DFT: the Nicotianamine Polyacid Example

(2016) Aude Giard et al.   Journal of Chemical Theory and Computation

pH in Grand Canonical Statistics of an Electrochemical Interface

(2016) Martin Hangaard Hansen et al.   Journal of Physical Chemistry C

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

Electrochemical Catalyst–Support Effects and Their Stabilizing Role for IrOx Nanoparticle Catalysts during the Oxygen Evolution Reaction

(2016) Hyung-Suk Oh et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Reactive oxygen species in iridium-based OER catalysts

(2016) Verena Pfeifer et al.   Chemical Science

A Fundamental Relationship between Reaction Mechanism and Stability in Metal Oxide Catalysts for Oxygen Evolution

(2016) Xi Rong et al.   ACS Catalysis

Oxygen Evolution Reaction Electrocatalysis on Transition Metal Oxides and (Oxy)hydroxides: Activity Trends and Design Principles

(2015) Michaela S. Burke et al.   CHEMISTRY OF MATERIALS

Using Implicit Solvent in Ab Initio Electrochemical Modeling: Investigating Li+/Li Electrochemistry at a Li/Solvent Interface

(2015) Nicolas Lespes et al.   Journal of Chemical Theory and Computation

Electronic Structure of IrO2: The Role of the Metal d Orbitals

(2015) Yuan Ping et al.   Journal of Physical Chemistry C

Impacts of electrode potentials and solvents on the electroreduction of CO2: a comparison of theoretical approaches

(2015) Stephan N. Steinmann et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Easy Accommodation of Different Oxidation States in Iridium Oxide Nanoparticles with Different Hydration Degree as Water Oxidation Electrocatalysts

(2015) Alessandro Minguzzi et al.   ACS Catalysis

Dissolution of Noble Metals during Oxygen Evolution in Acidic Media

(2014) Serhiy Cherevko et al.   ChemCatChem

Proton-Coupled Electron Transfer in Molecular Electrocatalysis: Theoretical Methods and Design Principles

(2014) Brian H. Solis et al.   INORGANIC CHEMISTRY

Activity–Stability Trends for the Oxygen Evolution Reaction on Monometallic Oxides in Acidic Environments

(2014) Nemanja Danilovic et al.   Journal of Physical Chemistry Letters

Understanding the Electronic Structure ofIrO2Using Hard-X-ray Photoelectron Spectroscopy and Density-Functional Theory

(2014) J. M. Kahk et al.   PHYSICAL REVIEW LETTERS

Coupling of a scanning flow cell with online electrochemical mass spectrometry for screening of reaction selectivity

(2014) Jan-Philipp Grote et al.   REVIEW OF SCIENTIFIC INSTRUMENTS

Oxygen Electrochemistry as a Cornerstone for Sustainable Energy Conversion

(2013) Ioannis Katsounaros et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Benchmarking Heterogeneous Electrocatalysts for the Oxygen Evolution Reaction

(2013) Charles C. L. McCrory et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Electronic structure analysis of multistate reactivity in transition metal catalyzed reactions: the case of C–H bond activation by non-heme iron(iv)–oxo cores

(2013) Shengfa Ye et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2013) Marc T. M. Koper   Chemical Science

Polymer electrolyte membrane water electrolysis: status of technologies and potential applications in combination with renewable power sources

(2012) A. S. Aricò et al.   JOURNAL OF APPLIED ELECTROCHEMISTRY

Synthesis and Activities of Rutile IrO2 and RuO2 Nanoparticles for Oxygen Evolution in Acid and Alkaline Solutions

(2012) Youngmin Lee et al.   Journal of Physical Chemistry Letters

Modelling electrified interfaces in quantum chemistry: constant charge vs. constant potential

(2012) Udo Benedikt et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces

(2011) Isabela C. Man et al.   ChemCatChem

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

The ORCA program system

(2011) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Absolute Potential of the Standard Hydrogen Electrode and the Problem of Interconversion of Potentials in Different Solvents

(2010) Abdirisak A. Isse et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Amorphous and crystalline IrO2 thin films as potential stimulation electrode coatings

(2008) Sachin S. Thanawala et al.   APPLIED SURFACE SCIENCE

Oxidation of Ir(111): From O−Ir−O Trilayer to Bulk Oxide Formation

(2008) Y. B. He et al.   Journal of Physical Chemistry C

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