Partial oxidation of step-bound water leads to anomalous pH effects on metal electrode step-edges

Initial stages of water solvation of stepped platinum surfaces

(2016) Manuel J. Kolb et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Spicing up continuum solvation models with SaLSA: The spherically averaged liquid susceptibility ansatz

(2015) Ravishankar Sundararaman et al.   JOURNAL OF CHEMICAL PHYSICS

The charge-asymmetric nonlocally determined local-electric (CANDLE) solvation model

(2015) Ravishankar Sundararaman et al.   JOURNAL OF CHEMICAL PHYSICS

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

Long-range influence of steps on water adsorption on clean and D-covered Pt surfaces

(2015) Angela den Dunnen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Formic acid oxidation on platinum: a simple mechanistic study

(2015) Kathleen A. Schwarz et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Correlating hydrogen oxidation and evolution activity on platinum at different pH with measured hydrogen binding energy

(2015) Wenchao Sheng et al.   Nature Communications

Nature of the Intermediate Binding Sites in Hydrogen Oxidation/Evolution over Pt in Alkaline and Acidic Media

(2015) David E. Ramaker et al.   ChemElectroChem

The partial charge transfer

(2014) Wolfgang Schmickler et al.   ELECTROCHIMICA ACTA

New insights into the electrochemical hydrogen oxidation and evolution reaction mechanism

(2014) J. Durst et al.   Energy & Environmental Science

Density functional theory study of adsorption of H2O, H, O, and OH on stepped platinum surfaces

(2014) Manuel J. Kolb et al.   JOURNAL OF CHEMICAL PHYSICS

Probing the Coverage Dependence of Site and Adsorbate Configurational Correlations on (111) Surfaces of Late Transition Metals

(2014) Zhongnan Xu et al.   Journal of Physical Chemistry C

Tafel Kinetics of Electrocatalytic Reactions: From Experiment to First-Principles

(2014) Ya-Hui Fang et al.   ACS Catalysis

Pseudopotentials for high-throughput DFT calculations

(2013) Kevin F. Garrity et al.   COMPUTATIONAL MATERIALS SCIENCE

Hydrogen Deposition on Pt(111) during Electrochemical Hydrogen Evolution from a First-Principles Multiadsorption-Site Study

(2013) Teck L. Tan et al.   Journal of Physical Chemistry C

The importance of nonlinear fluid response in joint density-functional theory studies of battery systems

(2013) Deniz Gunceler et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Improving the hydrogen oxidation reaction rate by promotion of hydroxyl adsorption

(2013) Dusan Strmcnik et al.   Nature Chemistry

Regularization of the Coulomb singularity in exact exchange by Wigner-Seitz truncated interactions: Towards chemical accuracy in nontrivial systems

(2013) Ravishankar Sundararaman et al.   PHYSICAL REVIEW B

Water dissociation on well-defined platinum surfaces: The electrochemical perspective

(2012) Maria J.T.C. van der Niet et al.   CATALYSIS TODAY

On the Adsorption of Formaldehyde and Methanol on a Water-Covered Pt(111): a DFT-D Study

(2012) Piotr Błoński et al.   Journal of Physical Chemistry C

Autocatalytic and Cooperatively Stabilized Dissociation of Water on a Stepped Platinum Surface

(2012) Davide Donadio et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Electrocatalyst approaches and challenges for automotive fuel cells

(2012) Mark K. Debe   NATURE

A molecular perspective of water at metal interfaces

(2012) Javier Carrasco et al.   NATURE MATERIALS

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

Structure sensitivity and nanoscale effects in electrocatalysis

(2011) Marc T. M. Koper   Nanoscale

Adsorption of phosphate species on poly-oriented Pt and Pt(111) electrodes over a wide range of pH

(2010) Rubén Gisbert et al.   ELECTROCHIMICA ACTA

The influence of step geometry on the desorption characteristics of O2, D2, and H2O from stepped Pt surfaces

(2010) Maria J. T. C. van der Niet et al.   JOURNAL OF CHEMICAL PHYSICS