Thermodynamic assessment of the oxygen reduction activity in aqueous solutions

How covalence breaks adsorption-energy scaling relations and solvation restores them

(2017) Federico Calle-Vallejo et al.   Chemical Science

On the pH dependence of electrochemical proton transfer barriers

(2016) Jan Rossmeisl et al.   CATALYSIS TODAY

Mechanism of Oxygen Reduction Reaction on Pt(111) in Alkaline Solution: Importance of Chemisorbed Water on Surface

(2016) Shizhong Liu et al.   Journal of Physical Chemistry C

Functional Independent Scaling Relation for ORR/OER Catalysts

(2016) Rune Christensen et al.   Journal of Physical Chemistry C

Quantifying Uncertainty in Activity Volcano Relationships for Oxygen Reduction Reaction

(2016) Siddharth Deshpande et al.   ACS Catalysis

Introducing structural sensitivity into adsorption–energy scaling relations by means of coordination numbers

(2015) Federico Calle-Vallejo et al.   Nature Chemistry

Finding optimal surface sites on heterogeneous catalysts by counting nearest neighbors

(2015) F. Calle-Vallejo et al.   SCIENCE

Oxygen Reduction in Alkaline Media: From Mechanisms to Recent Advances of Catalysts

(2015) Xiaoming Ge et al.   ACS Catalysis

Electrochemical CO2 and CO Reduction on Metal-Functionalized Porphyrin-like Graphene

(2013) Vladimir Tripkovic et al.   Journal of Physical Chemistry C

pH in atomic scale simulations of electrochemical interfaces

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

Unifying Solution and Surface Electrochemistry: Limitations and Opportunities in Surface Electrocatalysis

(2013) Venkatasubramanian Viswanathan et al.   TOPICS IN CATALYSIS

Understanding the electrocatalysis of oxygen reduction on platinum and its alloys

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

Effective Reversible Potentials and Onset Potentials for O2 Electroreduction on Transition Metal Electrodes: Theoretical Analysis

(2012) Alfred B. Anderson et al.   Journal of Physical Chemistry C

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

Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces

(2011) Isabela C. Man et al.   ChemCatChem

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

Density functional studies of functionalized graphitic materials with late transition metals for oxygen reduction reactions

(2011) Federico Calle-Vallejo et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A theoretical evaluation of possible transition metal electro-catalysts for N2reduction

(2011) Egill Skúlason et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2011) Vladimir Tripkovic et al.   PHYSICAL REVIEW B

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

(2010) Vladimir Tripković et al.   ELECTROCHIMICA ACTA

Low O2 dissociation barrier on Pt(111) due to adsorbate–adsorbate interactions

(2010) D. J. Miller et al.   JOURNAL OF CHEMICAL PHYSICS

Thermodynamic theory of multi-electron transfer reactions: Implications for electrocatalysis

(2010) Marc T.M. Koper   JOURNAL OF ELECTROANALYTICAL CHEMISTRY

Modeling the Electrochemical Hydrogen Oxidation and Evolution Reactions on the Basis of Density Functional Theory Calculations

(2010) Egill Skúlason et al.   Journal of Physical Chemistry C

Pentagons and Heptagons in the First Water Layer on Pt(111)

(2010) S. Nie et al.   PHYSICAL REVIEW LETTERS

Towards the computational design of solid catalysts

(2009) J. K. Nørskov et al.   Nature Chemistry

Alloys of platinum and early transition metals as oxygen reduction electrocatalysts

(2009) J. Greeley et al.   Nature Chemistry

Properties of metal–water interfaces studied from first principles

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

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Scaling Relationships for Adsorption Energies on Transition Metal Oxide, Sulfide, and Nitride Surfaces

(2008) Eva M. Fernández et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Modeling the electrified solid–liquid interface

(2008) Jan Rossmeisl et al.   CHEMICAL PHYSICS LETTERS

The Effect of Water on the CO Oxidation on Ag(111) and Au(111) Surfaces: A First-Principle Study

(2008) Hai-Yan Su et al.   Journal of Physical Chemistry C

Size-Dependent Activity of Gold Nanoparticles for Oxygen Electroreduction in Alkaline Electrolyte

(2008) Wei Tang et al.   Journal of Physical Chemistry C