Chemisorbed Oxygen at Pt(111): a DFT Study of Structural and Electronic Surface Properties

Quantifying solvation energies at solid/liquid interfaces using continuum solvation methods

(2017) Corinne M. Gray et al.   MOLECULAR SIMULATION

On the pH dependence of electrochemical proton transfer barriers

(2016) Jan Rossmeisl et al.   CATALYSIS TODAY

Non-monotonic Surface Charging Behavior of Platinum: A Paradigm Change

(2016) Jun Huang et al.   Journal of Physical Chemistry C

The role of vdW interactions in coverage dependent adsorption energies of atomic adsorbates on Pt(111) and Pd(111)

(2016) Hari Thirumalai et al.   SURFACE SCIENCE

How theory and simulation can drive fuel cell electrocatalysis

(2016) Mohammad J. Eslamibidgoli et al.   Nano Energy

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

(2016) Michael Busch et al.   Nano Energy

Catalyst Degradation in Fuel Cell Electrodes: Accelerated Stress Tests and Model-based Analysis

(2015) Patrick Urchaga et al.   ELECTROCHIMICA ACTA

Density functional theory study of the electrochemical interface between a Pt electrode and an aqueous electrolyte using an implicit solvent method

(2015) Sung Sakong et al.   JOURNAL OF CHEMICAL PHYSICS

Approaches to polymer electrolyte membrane fuel cells (PEMFCs) and their cost

(2015) Nayibe Guerrero Moreno et al.   RENEWABLE & SUSTAINABLE ENERGY REVIEWS

Degradation Mechanisms of Platinum Nanoparticle Catalysts in Proton Exchange Membrane Fuel Cells: The Role of Particle Size

(2014) Kang Yu et al.   CHEMISTRY OF MATERIALS

Surface oxide growth on platinum electrode in aqueous trifluoromethanesulfonic acid

(2014) Yoshihisa Furuya et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

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

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

Mechanistic Principles of Platinum Oxide Formation and Reduction

(2014) Steven G. Rinaldo et al.   Electrocatalysis

Oxygen Electrochemistry as a Cornerstone for Sustainable Energy Conversion

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

Hierarchical Model of Reaction Rate Distributions and Effectiveness Factors in Catalyst Layers of Polymer Electrolyte Fuel Cells

(2013) Ehsan Sadeghi et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

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

The Role of Platinum in Proton Exchange Membrane Fuel Cells

(2013) Oliver T. Holton et al.  

Towards a comprehensive understanding of platinum dissolution in acidic media

(2013) Angel A. Topalov et al.   Chemical Science

Understanding the electrocatalysis of oxygen reduction on platinum and its alloys

(2012) Ifan E. L. Stephens et al.   Energy & Environmental Science

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

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

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

Structural effects on the surface oxidation processes at Pt single-crystal electrodes studied by X-ray photoelectron spectroscopy

(2011) Mitsuru Wakisaka et al.   Energy & Environmental Science

Tuning the Activity of Pt(111) for Oxygen Electroreduction by Subsurface Alloying

(2011) Ifan E. L. Stephens et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Standard hydrogen electrode and potential of zero charge in density functional calculations

(2011) Vladimir Tripkovic et al.   PHYSICAL REVIEW B

Challenges in the first-principles description of reactions in electrocatalysis

(2010) Sebastian Schnur et al.   CATALYSIS TODAY

New evaluation method for the effectiveness of platinum/carbon electrocatalysts under operating conditions

(2010) Myoungseok Lee et al.   ELECTROCHIMICA ACTA

The oxygen reduction reaction mechanism on Pt(111) from density functional theory calculations

(2010) Vladimir Tripković et al.   ELECTROCHIMICA ACTA

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

Physical Theory of Platinum Nanoparticle Dissolution in Polymer Electrolyte Fuel Cells

(2010) Steven G. Rinaldo et al.   Journal of Physical Chemistry C

Ab Initio Study of Stability and Site-Specific Oxygen Adsorption Energies of Pt Nanoparticles

(2009) Liya Wang et al.   Journal of Physical Chemistry C

Properties of metal–water interfaces studied from first principles

(2009) Sebastian Schnur et al.   NEW JOURNAL OF PHYSICS

Surface energies, work functions, and surface relaxations of low-index metallic surfaces from first principles

(2009) Nicholas E. Singh-Miller et al.   PHYSICAL REVIEW B

Water adsorption and the wetting of metal surfaces

(2009) A. Hodgson et al.   SURFACE SCIENCE REPORTS

Influence of water on elementary reaction steps in electrocatalysis

(2008) Yoshihiro Gohda et al.   FARADAY DISCUSSIONS

Thermodynamics of Environment-Dependent Oxygen Chemisorption on Pt(111)

(2008) Rachel B. Getman et al.   Journal of Physical Chemistry C