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

Fast Prediction of Adsorption Properties for Platinum Nanocatalysts with Generalized Coordination Numbers

(2014) Federico Calle-Vallejo et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Departures from the Adsorption Energy Scaling Relations for Metal Carbide Catalysts

(2014) Ronald Michalsky et al.   Journal of Physical Chemistry C

Bond-Making and Breaking between Carbon, Nitrogen, and Oxygen in Electrocatalysis

(2014) Hongjiao Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Bond Energies of Molecular Fragments to Metal Surfaces Track Their Bond Energies to H Atoms

(2014) Eric M. Karp et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Beyond the volcano limitations in electrocatalysis – oxygen evolution reaction

(2014) Niels Bendtsen Halck et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Assessing the reliability of calculated catalytic ammonia synthesis rates

(2014) A. J. Medford et al.   SCIENCE

Scaling relations between adsorption energies for computational screening and design of catalysts

(2014) Matthew M. Montemore et al.   Catalysis Science & Technology

Theoretical Considerations on the Electroreduction of CO to C2Species on Cu(100) Electrodes

(2013) Federico Calle-Vallejo et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Selectivity of CO2Reduction on Copper Electrodes: The Role of the Kinetics of Elementary Steps

(2013) Xiaowa Nie et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Identification of the Scaling Relations for Binary Noble-Metal Nanoparticles

(2013) Qiang Fu et al.   Journal of Physical Chemistry C

Understanding Trends in the Electrocatalytic Activity of Metals and Enzymes for CO2 Reduction to CO

(2013) Heine A. Hansen et al.   Journal of Physical Chemistry Letters

Why (1 0 0) Terraces Break and Make Bonds: Oxidation of Dimethyl Ether on Platinum Single-Crystal Electrodes

(2013) Hongjiao Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Enabling direct H2O2 production through rational electrocatalyst design

(2013) Samira Siahrostami et al.   NATURE MATERIALS

Number of outer electrons as descriptor for adsorption processes on transition metals and their oxides

(2013) Federico Calle-Vallejo et al.   Chemical Science

First-principles computational electrochemistry: Achievements and challenges

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

Understanding the electrocatalysis of oxygen reduction on platinum and its alloys

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

Activity Descriptors for CO2 Electroreduction to Methane on Transition-Metal Catalysts

(2012) Andrew A. Peterson et al.   Journal of Physical Chemistry Letters

Physical and Chemical Nature of the Scaling Relations between Adsorption Energies of Atoms on Metal Surfaces

(2012) F. Calle-Vallejo et al.   PHYSICAL REVIEW LETTERS

Oxygen reduction and evolution at single-metal active sites: Comparison between functionalized graphitic materials and protoporphyrins

(2012) F. Calle-Vallejo et al.   SURFACE SCIENCE

Finite-Size Effects in O and CO Adsorption for the Late Transition Metals

(2012) Andrew A. Peterson et al.   TOPICS IN CATALYSIS

Universality in Oxygen Reduction Electrocatalysis on Metal Surfaces

(2012) Venkatasubramanian Viswanathan et al.   ACS Catalysis

Theory of the Kinetics of Chemical Potentials in Heterogeneous Catalysis

(2011) Jun Cheng et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

CatApp: A Web Application for Surface Chemistry and Heterogeneous Catalysis

(2011) Jens S. Hummelshøj et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces

(2011) Isabela C. Man et al.   ChemCatChem

Scaling relationships for adsorption energies of C2 hydrocarbons on transition metal surfaces

(2011) Glenn Jones et al.   CHEMICAL ENGINEERING SCIENCE

Decomposition Pathways of Glycerol via C–H, O–H, and C–C Bond Scission on Pt(111): A Density Functional Theory Study

(2011) Bin Liu et al.   Journal of Physical Chemistry C

Universal transition state scaling relations for (de)hydrogenation over transition metals

(2011) S. Wang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

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

Density Functional Theory-Derived Group Additivity and Linear Scaling Methods for Prediction of Oxygenate Stability on Metal Catalysts: Adsorption of Open-Ring Alcohol and Polyol Dehydrogenation Intermediates on Pt-Based Metals

(2010) M. Salciccioli et al.   Journal of Physical Chemistry C

Identification of Descriptors for the CO Interaction with Metal Nanoparticles

(2010) Giannis Mpourmpakis et al.   NANO 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

From Electronic Structure to Catalytic Activity: A Single Descriptor for Adsorption and Reactivity on Transition-Metal Carbides

(2009) A. Vojvodic 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

The nature of the active site in heterogeneous metal catalysis

(2008) Jens K. Nørskov et al.   CHEMICAL SOCIETY REVIEWS