Grand-canonical approaches to understand structures and processes at electrochemical interfaces from an atomistic perspective

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

(2020) Kai S. Exner   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Standard and Reversible Hydrogen Electrodes: Theory, Design, Operation, and Applications

(2020) Gregory Jerkiewicz   ACS Catalysis

Sulfate, Bisulfate, and Hydrogen Co-adsorption on Pt(111) and Au(111) in an Electrochemical Environment

(2020) Florian Gossenberger et al.   Frontiers in Chemistry

Atomistic modeling of electrocatalysis: Are we there yet?

(2020) Nawras Abidi et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Toward an Atomic-Scale Understanding of Electrochemical Interface Structure and Dynamics

(2019) Olaf M. Magnussen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

A Challenge to the G ∼ 0 Interpretation of Hydrogen Evolution

(2019) Per Lindgren et al.   ACS Catalysis

OH formation and H2 adsorption at the liquid water–Pt(111) interface

(2018) Henrik H. Kristoffersen et al.   Chemical Science

Modelling pH and potential in dynamic structures of the water/Pt(111) interface on the atomic scale

(2017) Martin Hangaard Hansen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

On the pH dependence of electrochemical proton transfer barriers

(2016) Jan Rossmeisl et al.   CATALYSIS TODAY

Hydrogen and halide co-adsorption on Pt(111) in an electrochemical environment: a computational perspective

(2016) Florian Gossenberger et al.   ELECTROCHIMICA ACTA

Equilibrium coverage of halides on metal electrodes

(2015) Florian Gossenberger et al.   SURFACE SCIENCE

Towards first principles modeling of electrochemical electrode–electrolyte interfaces

(2015) Malte Nielsen et al.   SURFACE SCIENCE

Atomistic details of oxide surfaces and surface oxidation: the example of copper and its oxides

(2015) Chiara Gattinoni et al.   SURFACE SCIENCE REPORTS

Water Structures at Metal Electrodes Studied by Ab Initio Molecular Dynamics Simulations

(2014) Axel Groß et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

DFT calculations on H, OH and O adsorbate formations on Pt(111) and Pt(332) electrodes

(2013) Ryosuke Jinnouchi et al.   JOURNAL OF ELECTROANALYTICAL CHEMISTRY

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

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

First-Principles Molecular Dynamics at a Constant Electrode Potential

(2012) Nicéphore Bonnet et al.   PHYSICAL REVIEW LETTERS

Universality in Oxygen Reduction Electrocatalysis on Metal Surfaces

(2012) Venkatasubramanian Viswanathan et al.   ACS Catalysis

First-principles study of the water structure on flat and stepped gold surfaces

(2011) Xiaohang Lin et al.   SURFACE SCIENCE

Challenges in the first-principles description of reactions in electrocatalysis

(2010) Sebastian Schnur et al.   CATALYSIS TODAY

Theoretical Investigations of the Oxygen Reduction Reaction on Pt(111)

(2010) John A. Keith et al.   CHEMPHYSCHEM

How copper catalyzes the electroreduction of carbon dioxide into hydrocarbon fuels

(2010) Andrew A. Peterson et al.   Energy & Environmental Science

Elucidation of the Chemical Nature of Adsorbed Species for Pt(111) in H2SO4Solutions by Thermodynamic Analysis

(2010) Nuria Garcia-Araez et al.   LANGMUIR

The Role of Chemistry in the Energy Challenge

(2009) Robert Schlögl   ChemSusChem

Formic Acid Oxidation at Pt/H2O Interface from Periodic DFT Calculations Integrated with a Continuum Solvation Model

(2009) Hui-Fang Wang et al.   Journal of Physical Chemistry C

Electrochemical chlorine evolution at rutile oxide (110) surfaces

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

Influence of water on elementary reaction steps in electrocatalysis

(2008) Yoshihiro Gohda et al.   FARADAY DISCUSSIONS