Electrosorption at metal surfaces from first principles

Double layer charging driven carbon dioxide adsorption limits the rate of electrochemical carbon dioxide reduction on Gold

(2020) Stefan Ringe et al.   Nature Communications

Solvation at metal/water interfaces: An ab initio molecular dynamics benchmark of common computational approaches

(2020) Hendrik H. Heenen et al.   JOURNAL OF CHEMICAL PHYSICS

Double layer theory

(2020) Wolfgang Schmickler   JOURNAL OF SOLID STATE ELECTROCHEMISTRY

Grand canonical simulations of electrochemical interfaces in implicit solvation models

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

Solvent-Aware Interfaces in Continuum Solvation

(2019) Oliviero Andreussi et al.   Journal of Chemical Theory and Computation

Coupling of Surface Chemistry and Electric Double Layer at TiO2 Electrochemical Interfaces

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

Unified Approach to Implicit and Explicit Solvent Simulations of Electrochemical Reaction Energetics

(2019) Joseph A. Gauthier et al.   Journal of Chemical Theory and Computation

Absolute band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water

(2019) Nicolas G. Hörmann et al.   npj Computational Materials

Controlled-Potential Simulation of Elementary Electrochemical Reactions: Proton Discharge on Metal Surfaces

(2018) Georg Kastlunger et al.   Journal of Physical Chemistry C

Atomic-Scale Simulation of Electrochemical Processes at Electrode/Water Interfaces under Referenced Bias Potential

(2018) Assil Bouzid et al.   Journal of Physical Chemistry Letters

Influence of the Nature of the Alkali Metal Cations on the Electrical Double-Layer Capacitance of Model Pt(111) and Au(111) Electrodes

(2018) Batyr Garlyyev et al.   Journal of Physical Chemistry Letters

Explanation of Dramatic pH-Dependence of Hydrogen Binding on Noble Metal Electrode: Greatly Weakened Water Adsorption at High pH

(2018) Tao Cheng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The importance of grand-canonical quantum mechanical methods to describe the effect of electrode potential on the stability of intermediates involved in both electrochemical CO2 reduction and hydrogen evolution

(2018) Haochen Zhang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Nature of Hydrogen Adsorption on Platinum in the Aqueous Phase

(2018) Guoju Yang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Continuum models of the electrochemical diffuse layer in electronic-structure calculations

(2018) Francesco Nattino et al.   JOURNAL OF CHEMICAL PHYSICS

Challenges in Modeling Electrochemical Reaction Energetics with Polarizable Continuum Models

(2018) Joseph A. Gauthier et al.   ACS Catalysis

Precision and efficiency in solid-state pseudopotential calculations

(2018) Gianluca Prandini et al.   npj Computational Materials

Evaluating continuum solvation models for the electrode-electrolyte interface: Challenges and strategies for improvement

(2017) Ravishankar Sundararaman et al.   JOURNAL OF CHEMICAL PHYSICS

Transferable ionic parameters for first-principles Poisson-Boltzmann solvation calculations: Neutral solutes in aqueous monovalent salt solutions

(2017) Stefan Ringe et al.   JOURNAL OF CHEMICAL PHYSICS

Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry

(2017) Ravishankar Sundararaman et al.   JOURNAL OF CHEMICAL PHYSICS

Soft-Sphere Continuum Solvation in Electronic-Structure Calculations

(2017) Giuseppe Fisicaro et al.   Journal of Chemical Theory and Computation

Electrochemical Capacitance of CO-Terminated Pt(111) Dominated by the CO–Solvent Gap

(2017) Ravishankar Sundararaman et al.   Journal of Physical Chemistry Letters

Determining Potentials of Zero Charge of Metal Electrodes versus the Standard Hydrogen Electrode from Density-Functional-Theory-Based Molecular Dynamics

(2017) Jiabo Le et al.   PHYSICAL REVIEW LETTERS

Quantum–continuum simulation of underpotential deposition at electrified metal–solution interfaces

(2017) Stephen E. Weitzner et al.   npj Computational Materials

Ab Initio Thermodynamics and First-Principles Microkinetics for Surface Catalysis

(2016) Karsten Reuter   CATALYSIS LETTERS

A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments

(2016) G. Fisicaro et al.   JOURNAL OF CHEMICAL PHYSICS

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

Shape Evolution of Metal Nanoparticles in Water Vapor Environment

(2016) Beien Zhu et al.   NANO LETTERS

Facet-dependent trapping and dynamics of excess electrons at anatase TiO2 surfaces and aqueous interfaces

(2016) Sencer Selcuk et al.   NATURE MATERIALS

Calculation of Electrochemical Energy Levels in Water Using the Random Phase Approximation and a Double Hybrid Functional

(2016) Jun Cheng et al.   PHYSICAL REVIEW LETTERS

Towards the understanding of the interfacial pH scale at Pt(1 1 1) electrodes

(2015) Rubén Rizo et al.   ELECTROCHIMICA ACTA

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

pH and Alkali Cation Effects on the Pt Cyclic Voltammogram Explained Using Density Functional Theory

(2015) Ian T. McCrum et al.   Journal of Physical Chemistry C

Some challenges in the first-principles modeling of structures and processes in electrochemical energy storage and transfer

(2015) Nicolas G. Hörmann et al.   JOURNAL OF POWER SOURCES

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

Chemisorbed Molecules under Potential Bias: Detailed Insights from First-Principles Vibrational Spectroscopies

(2014) Nicéphore Bonnet et al.   ELECTROCHIMICA ACTA

Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways

(2014) Kiran Mathew et al.   JOURNAL OF CHEMICAL PHYSICS

Simplified continuum solvent model with a smooth cavity based on volumetric data

(2014) Alexander Held et al.   JOURNAL OF CHEMICAL PHYSICS

Electrostatics of solvated systems in periodic boundary conditions

(2014) Oliviero Andreussi et al.   PHYSICAL REVIEW B

Change of the work function of platinum electrodes induced by halide adsorption

(2014) Florian Gossenberger et al.   Beilstein Journal of Nanotechnology

Self-consistent continuum solvation (SCCS): The case of charged systems

(2013) C. Dupont et al.   JOURNAL OF CHEMICAL PHYSICS

Stability, composition and properties of Li2FeSiO4 surfaces studied by DFT

(2013) N.G. Hörmann et al.   JOURNAL OF SOLID STATE ELECTROCHEMISTRY

pH in atomic scale simulations of electrochemical interfaces

(2013) Jan Rossmeisl et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

First-Principles Prediction of the Equilibrium Shape of Nanoparticles Under Realistic Electrochemical Conditions

(2013) Nicéphore Bonnet et al.   PHYSICAL REVIEW LETTERS

An ab initio study of surface electrochemical disproportionation: The case of a water monolayer adsorbed on a Pd(111) surface

(2012) Jean-Sébastien Filhol et al.   CATALYSIS TODAY

First-principles computational electrochemistry: Achievements and challenges

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

Revised self-consistent continuum solvation in electronic-structure calculations

(2012) Oliviero Andreussi et al.   JOURNAL OF CHEMICAL PHYSICS

Alignment of electronic energy levels at electrochemical interfaces

(2012) Jun Cheng et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Joint density functional theory of the electrode-electrolyte interface: Application to fixed electrode potentials, interfacial capacitances, and potentials of zero charge

(2012) Kendra Letchworth-Weaver et al.   PHYSICAL REVIEW B

An abinitio study of electrochemical vs. electromechanical properties: the case of CO adsorbed on a Pt(111) surface

(2011) M. Mamatkulov et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

How copper catalyzes the electroreduction of carbon dioxide into hydrocarbon fuels

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

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

Structure and dynamics of liquid water on rutileTiO2(110)

(2010) Li-Min Liu et al.   PHYSICAL REVIEW B

First principles studies of the potential-induced lifting of the Au(100) surface reconstruction

(2008) Sudha Venkatachalam et al.   CHEMICAL PHYSICS LETTERS

Electronic structure calculations of liquid-solid interfaces: Combination of density functional theory and modified Poisson-Boltzmann theory

(2008) Ryosuke Jinnouchi et al.   PHYSICAL REVIEW B