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List of works by Jens Kehlet Nørskov

"Dealloying" phase separation during growth of Au on Ni(110)

scientific article published on 01 February 1995

2D Conductive Ni-HAB as a Catalyst for the Electrochemical Oxygen Reduction Reaction

scientific article published on 04 August 2020

A Highly Active Molybdenum Phosphide Catalyst for Methanol Synthesis from CO and CO 2

A Highly Active Molybdenum Phosphide Catalyst for Methanol Synthesis from CO and CO2

scientific article published on 18 October 2018

A Microkinetic Analysis of the Water–Gas Shift Reaction under Industrial Conditions

A benchmark database for adsorption bond energies to transition metal surfaces and comparison to selected DFT functionals

A density functional study of the chemical differences between Type I and Type II MoS2-based structures in hydrotreating catalysts

scientific article published on 01 February 2005

A highly active and stable IrOx/SrIrO3 catalyst for the oxygen evolution reaction

scientific article published in September 2016

A molecular view of heterogeneous catalysis

scientific article published in May 2008

A multifaceted approach to hydrogen storage

scientific article published in September 2011

A negative surface energy for alumina

scientific article published on 11 April 2004

A rigorous electrochemical ammonia synthesis protocol with quantitative isotope measurements

scientific article published on 22 May 2019

A simple and realistic model system for studying hydrogen bonds in β-sheets

article

A systematic study of metal-supported boron nitride materials for the oxygen reduction reaction

scientific article

A theoretical evaluation of possible transition metal electro-catalysts for N2 reduction.

scientific article published on 7 December 2011

A theoretical study of carbon chemisorption on nickel surfaces

scholarly article by K.W. Jacobsen et al published February 1986 in Surface Science

A theoretical study of the effect of a non-aqueous proton donor on electrochemical ammonia synthesis.

scientific article published in February 2018

Ab Initio van der Waals Interactions in Simulations of Water Alter Structure from Mainly Tetrahedral to High-Density-Like

scientific article published on 01 August 2011

Ab initio potential for solids

scientific article published on 01 August 1992

Accommodation and diffusion of Cu deposited on flat and stepped Cu(111) surfaces

scientific article published on 01 August 1993

Acetaldehyde as an Intermediate in the Electroreduction of Carbon Monoxide to Ethanol on Oxide-Derived Copper

scientific article published on 21 December 2015

Acetaldehyde as an Intermediate in the Electroreduction of Carbon Monoxide to Ethanol on Oxide-Derived Copper

Acetonitrile Transition Metal Interfaces from First Principles

scientific article published on 05 November 2020

Activating and optimizing MoS2 basal planes for hydrogen evolution through the formation of strained sulphur vacancies.

scientific article published on 9 November 2015

Active edge sites in MoSe2 and WSe2 catalysts for the hydrogen evolution reaction: a density functional study.

scientific article published in July 2014

Adsorption of Cu and Pd on α-Al2O3(0001) surfaces with different stoichiometries

Adsorption-induced restructuring of gold nanochains

scholarly article in Physical Review B, vol. 66 no. 8, August 2002

Adsorption-induced step formation.

scientific article

Al-Air Batteries: Fundamental Thermodynamic Limitations from First-Principles Theory

scientific article

Alloys of platinum and early transition metals as oxygen reduction electrocatalysts

scientific article published on 23 September 2009

Ammonia dynamics in magnesium ammine from DFT and neutron scattering

article

Ammonia for hydrogen storage: challenges and opportunities

Ammonia synthesis and decomposition on a Ru-based catalyst modeled by first-principles

scientific article

Ammonia synthesis from N2 and H2O using a lithium cycling electrification strategy at atmospheric pressure

Ammonia synthesis from first-principles calculations.

scientific article

Analyzing the Case for Bifunctional Catalysis.

scientific article

Anharmonicity and disorder on the Cu(110) surface

scientific article published on 01 December 1991

Assessing the reliability of calculated catalytic ammonia synthesis rates

scientific article published in Science

Atomic and electronic structure ofMoS2nanoparticles

scholarly article in Physical Review B, vol. 67 no. 8, February 2003

Atomic-Scale Modeling of Particle Size Effects for the Oxygen Reduction Reaction on Pt

Atomic-scale determination of misfit dislocation loops at metal-metal interfaces

scientific article published on 01 July 1995

Atomic-scale imaging of carbon nanofibre growth

scientific article

Atomic-scale insight into structure and morphology changes of MoS2 nanoclusters in hydrotreating catalysts

Atomic-scale structure of single-layer MoS2 nanoclusters

scientific article published on 01 January 2000

Atomistic Insight into Cation Effects on Binding Energies in Cu-Catalyzed Carbon Dioxide Reduction

Author Correction: A rigorous electrochemical ammonia synthesis protocol with quantitative isotope measurements

scientific article published on 01 October 2019

Automated Discovery and Construction of Surface Phase Diagrams Using Machine Learning.

scientific article published on 24 August 2016

BEP relations for N2 dissociation over stepped transition metal and alloy surfaces

scientific article published on 03 July 2008

Back Cover: Theoretical Insight into the Trends that Guide the Electrochemical Reduction of Carbon Dioxide to Formic Acid (ChemSusChem 4/2016)

Balance of nanostructure and bimetallic interactions in Pt model fuel cell catalysts: in situ XAS and DFT study

scientific article

Bayesian error estimation in density-functional theory

scientific article published on 15 November 2005

Beta-sheet preferences from first principles.

scientific article

Bifunctional alloys for the electroreduction of CO2 and CO.

scientific article published on 14 March 2016

Bio-inspired co-catalysts bonded to a silicon photocathode for solar hydrogen evolution

Bioinspired molecular co-catalysts bonded to a silicon photocathode for solar hydrogen evolution

scientific article published on 24 April 2011

Biomimetic hydrogen evolution: MoS2 nanoparticles as catalyst for hydrogen evolution

scientific article

Bonding of gold nanoclusters to oxygen vacancies on rutile TiO2(110)

scientific article published on 14 January 2003

Bridging the "pressure gap" between ultrahigh-vacuum surface physics and high-pressure catalysis

scientific article published on 01 November 1985

CO Desorption Rate Dependence on CO Partial Pressure over Platinum Fuel Cell Catalysts

article

CO chemisorption at metal surfaces and overlayers

scientific article published on 01 March 1996

CO oxidation on PdO surfaces

scientific article published on August 2010

CO oxidation on rutile-supported au nanoparticles

scientific article published on 01 March 2005

Calculated phase diagrams for the electrochemical oxidation and reduction of water over Pt(111).

scientific article published in November 2006

Calculation of the helium diffraction from the reconstructed Au(110) surface

scientific article

CatApp: a web application for surface chemistry and heterogeneous catalysis.

scientific article

CatMAP: A Software Package for Descriptor-Based Microkinetic Mapping of Catalytic Trends

Catalysis by Enzymes: The Biological Ammonia Synthesis

Catalysis frozen in time

scientific article published in Nature

Catalysis in real time using X-ray lasers

Catalysis-hub.org: An Open Electronic Structure Database for Surface Reactions

Catalysis: Bond control in surface reactions

scientific article published on 01 October 2009

Catalyst design by interpolation in the periodic table: bimetallic ammonia synthesis catalysts

scientific article published on 01 August 2001

Catalytic CO oxidation by a gold nanoparticle: a density functional study

scientific article published on 01 September 2002

Challenges in Modeling Electrochemical Reaction Energetics with Polarizable Continuum Models

Changing the Activity of Electrocatalysts for Oxygen Reduction by Tuning the Surface Electronic Structure

scientific article published on 01 April 2006

Chapter 8 Understanding Heterogeneous Catalysis from the Fundamentals

Chemical Bond Activation Observed with an X-ray Laser

scientific article

Chemical activity of the nitrogenase FeMo cofactor with a central nitrogen ligand: density functional study

scientific article published in March 2004

Chemisorption of H, O, and S on Ni(110): general trends

Chemisorption of Methane on Ni(100) and Ni(111) Surfaces with Preadsorbed Potassium

Chemistry. Green gold catalysis

scientific article published in January 2010

Chemistry. Toward efficient hydrogen production at surfaces

scientific article published on 01 June 2006

Circumventing Scaling Relations in Oxygen Electrochemistry Using Metal-Organic Frameworks

scientific article published on 12 November 2020

Combined electronic structure and evolutionary search approach to materials design.

scientific article published on 10 June 2002

Combining theory and experiment in electrocatalysis: Insights into materials design

scientific article published on January 2017

Comment on “Using Photoelectron Spectroscopy and Quantum Mechanics to Determine d-Band Energies of Metals for Catalytic Applications”

scholarly article by Frank Abild-Pedersen et al published 14 March 2013 in Journal of Physical Chemistry C

Communications: Elementary oxygen electrode reactions in the aprotic Li-air battery

scientific article published on 21 February 2010

Comparing Electrochemical and Biological Water Splitting

Computational Design of Active Site Structures with Improved Transition-State Scaling for Ammonia Synthesis

Computational high-throughput screening of electrocatalytic materials for hydrogen evolution

scientific article published on 15 October 2006

Continuous-flow electrosynthesis of ammonia by nitrogen reduction and hydrogen oxidation

scientific article published on 16 February 2023

Controlling the catalytic bond-breaking selectivity of Ni surfaces by step blocking

scientific article published on 23 January 2005

Corrigendum to “Elementary steps of syngas reactions on Mo2C(0 0 1): Adsorption thermochemistry and bond dissociation” [J. Catal. 290 (2012) 108–117]

scholarly article published in Journal of Catalysis

Corrigendum: Activating and optimizing MoS2 basal planes for hydrogen evolution through the formation of strained sulphur vacancies

scientific article published on 01 March 2016

Cu cluster shell structure at elevated temperatures

scientific article published on 01 April 1991

Cyclic Voltammograms for H on Pt(111) and Pt(100) from First Principles

scientific article published in Physical Review Letters

Defective Carbon-Based Materials for the Electrochemical Synthesis of Hydrogen Peroxide

Density functional for van der Waals forces accounts for hydrogen bond in benchmark set of water hexamers

scientific article published on 01 July 2009

Density functional study of the adsorption and van der Waals binding of aromatic and conjugated compounds on the basal plane of MoS(2).

scientific article published in March 2009

Density functional theory based screening of ternary alkali-transition metal borohydrides: a computational material design project.

scientific article published in July 2009

Density functional theory calculations for the hydrogen evolution reaction in an electrochemical double layer on the Pt(111) electrode

scientific article published on 30 May 2007

Density functional theory in surface chemistry and catalysis

scientific article

Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation

article

Descriptor-Based Analysis Applied to HCN Synthesis from NH3 and CH4

article

Design of a Surface Alloy Catalyst for Steam Reforming

scientific article published in Science

Designing Boron Nitride Islands in Carbon Materials for Efficient Electrochemical Synthesis of Hydrogen Peroxide

scientific article published on 19 June 2018

Designing an improved transition metal phosphide catalyst for hydrogen evolution using experimental and theoretical trends

Diffusion of N Adatoms on the Fe(100) Surface

scientific article published on 22 May 2000

Direct NO decomposition over stepped transition-metal surfaces

Direct and continuous strain control of catalysts with tunable battery electrode materials.

scientific article published in November 2016

Direct observation of the oxygenated species during oxygen reduction on a platinum fuel cell cathode

scientific article published in Nature Communications

Direct pathway for sticking/desorption of H2 on Si(100)

scientific article published on 01 May 1995

Discovery of a Ni-Ga catalyst for carbon dioxide reduction to methanol

scientific article

Discovery of technical methanation catalysts based on computational screening

Disordering and melting of aluminum surfaces

scientific article published on 01 July 1988

Dissociation path for H2 on Al(110)

scientific article published on 01 September 1992

Effect of strain on surface diffusion and nucleation

scientific article published on 01 November 1995

Effective-medium tight-binding model for silicon

scientific article published on 01 October 1994

Effects of a conductive support on the bonding of oxygen containing molecules to transition metal oxide surfaces

scientific article published on 11 November 2020

Effects ofd-band shape on the surface reactivity of transition-metal alloys

scholarly article in Physical Review B, vol. 89 no. 11, March 2014

Efficient Pourbaix diagrams of many-element compounds

scientific article published on 08 November 2019

Elastic Effects behind Cooperative Bonding in β-Sheets

scientific article published on 01 October 2004

Electric Field Effects in Oxygen Reduction Kinetics: Rationalizing pH Dependence at the Pt(111), Au(111), and Au(100) Electrodes

article published in 2020

Electrical conductivity in Li2O2 and its role in determining capacity limitations in non-aqueous Li-O2 batteries.

scientific article published in December 2011

Electrochemical Activation of CO2 through Atomic Ordering Transformations of AuCu Nanoparticles.

scientific article published on 29 May 2017

Electrochemical Ammonia Synthesis—The Selectivity Challenge

Electrochemical Barriers Made Simple

scientific article published on 24 June 2015

Electrochemical CO2 reduction on Au surfaces: mechanistic aspects regarding the formation of major and minor products

scientific article

Electrochemical Carbon Monoxide Reduction on Polycrystalline Copper: Effects of Potential, Pressure, and pH on Selectivity toward Multicarbon and Oxygenated Products

Electrochemical generation of sulfur vacancies in the basal plane of MoS2 for hydrogen evolution.

scientific article published on 21 April 2017

Electrochemistry on the computer: Understanding how to tailor the metal overlayers for the oxygen reduction reaction

article by Jan Rossmeisl & J.K. Nørskov published July 2008 in Surface Science

Electrolysis of water on (oxidized) metal surfaces

Electrolysis of water on oxide surfaces

Electronic Origin of the Surface Reactivity of Transition-Metal-Doped TiO2(110)

Electronic Structure Effects in Transition Metal Surface Chemistry

Electronic factors determining the reactivity of metal surfaces

Electronic shell structure and chemisorption on gold nanoparticles

scientific article published on 14 December 2011

Electronic structure and catalysis on metal surfaces

scientific article

Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method

scientific article published on 10 June 2010

Electronic structure, total energies, and STM images of clean and oxygen-covered Al(111)

scientific article published on 01 November 1995

Electronic-Structure-Based Design of Ordered Alloys

Elementary steps of syngas reactions on Mo2C(001): Adsorption thermochemistry and bond dissociation

Energies controlling nucleation and growth processes: The case of Ag/W(110)

scientific article published on 01 December 1990

Enhancement of surface self-diffusion of platinum atoms by adsorbed hydrogen

scientific article published in Nature

Enzymatic versus Inorganic Oxygen Reduction Catalysts: Comparison of the Energy Levels in a Free-Energy Scheme

scientific article published on 01 April 2010

Estimations of electric field effects on the oxygen reduction reaction based on the density functional theory.

scientific article

Ethylene dissociation on flat and stepped Ni(111): A combined STM and DFT study

scientific article

Excitation of hydrogen motion inside a nickel vacancy

scientific article published on 01 August 1985

Experimental and computational studies on structural transitions in the LiBH4–LiI pseudobinary system

article published in 2009

Exploring the limits: A low-pressure, low-temperature Haber–Bosch process

Facile Electron Transfer to CO2 during Adsorption at the Metal|Solution Interface

Finite Size Effects in Chemical Bonding: From Small Clusters to Solids

scientific article published on 7 June 2011

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

First Principles Micro-kinetic Model of Catalytic Non-oxidative Dehydrogenation of Ethane over Close-packed Metallic Facets

First principles investigation of zinc-anode dissolution in zinc-air batteries

scientific article published in May 2013

Formation energies of rutile metal dioxides using density functional theory

scholarly article in Physical Review B, vol. 79 no. 4, January 2009

From the Sabatier principle to a predictive theory of transition-metal heterogeneous catalysis

Functional Independent Scaling Relation for ORR/OER Catalysts

article

Fundamental Concepts in Heterogeneous Catalysis

Generation of nanopores during desorption of NH3 from Mg(NH3)6Cl2

scientific article published on 01 January 2006

H-H interactions in Pd

scientific article published on 01 July 1989

Heterogeneous Catalysis

Highly selective oxygen reduction to hydrogen peroxide on transition metal single atom coordination

scientific article published on 05 September 2019

How Doped MoS2 Breaks Transition-Metal Scaling Relations for CO2 Electrochemical Reduction

How copper catalyzes the electroreduction of carbon dioxide into hydrocarbon fuels

Hydrogen adsorption on bimetallic PdAu(111) surface alloys: minimum adsorption ensemble, ligand and ensemble effects, and ensemble confinement.

scientific article

Hydrogen evolution on Au(111) covered with submonolayers of Pd

scholarly article in Physical Review B, vol. 84 no. 4, July 2011

Hydrogen evolution on nano-particulate transition metal sulfides

scientific article published on 01 January 2008

Hydrogen evolution over bimetallic systems: understanding the trends

scientific article published on 01 May 2006

Identification of Non-Precious Metal Alloy Catalysts for Selective Hydrogenation of Acetylene

scientific article published on 01 June 2008

Identification of highly active Fe sites in (Ni,Fe)OOH for electrocatalytic water splitting

scientific article

Identifying active surface phases for metal oxide electrocatalysts: a study of manganese oxide bi-functional catalysts for oxygen reduction and water oxidation catalysis

scientific article published on 18 September 2012

Importance of Correlation in Determining Electrocatalytic Oxygen Evolution Activity on Cobalt Oxides

scholarly article by Mónica García-Mota et al published 21 September 2012 in Journal of Physical Chemistry C

Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals

scientific article published on 15 March 1999

In silicosearch for novel methane steam reforming catalysts

Indirect hydrogen storage in metal ammines

Indirect, reversible high-density hydrogen storage in compact metal ammine salts

scientific article published on 13 June 2008

Initial growth of Au on Ni(110): Surface alloying of immiscible metals

scientific article published on 01 August 1993

Insights into ammonia synthesis from first-principles

scientific article

Insights into carbon nanotube nucleation: cap formation governed by catalyst interfacial step flow

scientific article

Insights into the reactivity of supported Au nanoparticles: combining theory and experiments

Interaction of Pd with steps on α-Al2O3()

article

Interatomic interactions in the effective-medium theory

scientific article published on 01 May 1987

Intrinsic Selectivity and Structure Sensitivity of Rhodium Catalysts for C(2+) Oxygenate Production.

scientific article published on 9 March 2016

Investigation of Catalytic Finite-Size-Effects of Platinum Metal Clusters

scientific article published on 26 December 2012

Is there a contraction of the interatomic distance in small metal particles?

scientific article published on 01 June 1990

Island shape-induced transition from 2D to 3D growth for Pt/Pt(111)

scientific article published on 01 March 1995

Li-O2 Kinetic Overpotentials: Tafel Plots from Experiment and First-Principles Theory.

scientific article published on 31 January 2013

Ligand effects in heterogeneous catalysis and electrochemistry

article by Thomas Bligaard & J.K. Nørskov published May 2007 in Electrochimica Acta

Location and coordination of promoter atoms in Co- and Ni-promoted MoS2-based hydrotreating catalysts

article published in 2007

Machine-Learning Methods Enable Exhaustive Searches for Active Bimetallic Facets and Reveal Active Site Motifs for CO2 Reduction

scholarly article by Zachary W. Ulissi et al published 31 August 2017 in ACS Catalysis

Magnetic edge states inMoS2characterized using density-functional theory

scholarly article in Physical Review B, vol. 80 no. 12, September 2009

Many-atom interactions in metals

Materials for solar fuels and chemicals

scientific article published on December 2016

Mechanistic Pathway in the Electrochemical Reduction of CO2 on RuO2

Mechanistic insights into heterogeneous methane activation.

scientific article

Mechanistic insights into nitrogen fixation by nitrogenase enzymes

scientific article published on 14 September 2015

Metal ammine complexes for hydrogen storage

scientific article

Methane activation on Ni(111): Effects of poisons and step defects

Micro-kinetic model of electrochemical carbon dioxide reduction over platinum in non-aqueous solvents

scientific article published on 16 April 2020

Modeling CO2 reduction on Pt(111).

scientific article published in May 2013

Modeling Hydrogen Evolution Reaction Kinetics through Explicit Water–Metal Interfaces

Modeling a central ligand in the nitrogenase FeMo cofactor

scientific article published on 01 February 2003

Modeling ethanol decomposition on transition metals: a combined application of scaling and Brønsted-Evans-Polanyi relations

scientific article

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

article

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

Modeling the electrified solid–liquid interface

Modification of the surface electronic and chemical properties of Pt(111) by subsurface 3d transition metals

scientific article published in June 2004

Monte Carlo calculation of the thermal expansion coefficient of Al

scientific article published on 01 September 1987

Multidimensional effects in dissociative chemisorption: H2 on Cu and Ni surfaces

scientific article published on 01 May 1992

Multidimensional effects on dissociation of N2 on Ru(0001)

scientific article published on 08 March 2006

Multidimensional potential energy surface for H2 dissociation over Cu(111)

scientific article published on 01 September 1994

Multiple deuterium occupancy of vacancies in Pd and related metals

scientific article published on 01 July 1989

N2 dissociation on Fe(110) and Fe/Ru(0001): what is the role of steps?

article

Nanoscale limitations in metal oxide electrocatalysts for oxygen evolution.

scientific article

Nature of Lone-Pair–Surface Bonds and Their Scaling Relations

scientific article published on 04 June 2018

Negative surface energy — clearing up confusion

New design paradigm for heterogeneous catalysts

article by Aleksandra Vojvodic & Jens K. Nørskov published 30 April 2015 in National Science Review

Ni–Fe–S Cubanes in CO2 Reduction Electrocatalysis: A DFT Study

Olesen et al. reply

scientific article published on 01 March 1995

On the Compensation Effect in Heterogeneous Catalysis

On the Role of Surface Modifications of Palladium Catalysts in the Selective Hydrogenation of Acetylene

scientific article published on 01 January 2008

On the effect of coverage-dependent adsorbate–adsorbate interactions for CO methanation on transition metal surfaces

article published in 2013

On the role of the surface oxygen species during A-H (A = C, N, O) bond activation: a density functional theory study

scientific article published in February 2015

One- or Two-Electron Water Oxidation, Hydroxyl Radical, or H2O2 Evolution.

scientific article published on 23 February 2017

One-Dimensional Metallic Edge States inMoS2

scientific article published in Physical Review Letters

Operando Characterization of an Amorphous Molybdenum Sulfide Nanoparticle Catalyst during the Hydrogen Evolution Reaction

Opportunities and challenges in the electrocatalysis of CO 2 and CO reduction using bifunctional surfaces: A theoretical and experimental study of Au–Cd alloys

Optical laser-induced CO desorption from Ru(0001) monitored with a free-electron X-ray laser: DFT prediction and X-ray confirmation of a precursor state

article by H. Öberg et al published October 2015 in Surface Science

Optimizing Perovskites for the Water-Splitting Reaction ⬇️

scientific article published on December 9, 2011

Oxidation and Photo-Oxidation of Water on TiO2 Surface

article by Á. Valdés et al published 11 June 2008 in Journal of Physical Chemistry C

Oxygen chemisorption on Cu(110): A model for thec(6×2) structure

scientific article published in Physical Review Letters

Oxygen vacancies as active sites for water dissociation on rutile TiO(2)(110)

scientific article published on 06 December 2001

Pareto-optimal alloys

Potential Dependence of Electrochemical Barriers from ab Initio Calculations

scientific article

Precious Metal-Free Nickel Nitride Catalyst for the Oxygen Reduction Reaction

scientific article published on 16 July 2019

Predicting catalysis: understanding ammonia synthesis from first-principles calculations

scientific article published on September 2006

Prediction of Stable and Active (Oxy-Hydro) Oxide Nanoislands on Noble-Metal Supports for Electrochemical Oxygen Reduction Reaction

scientific article published on 07 January 2019

Progress and Perspectives of Electrochemical CO2 Reduction on Copper in Aqueous Electrolyte

scientific article published on 22 May 2019

Pt Skin Versus Pt Skeleton Structures of Pt3Sc as Electrocatalysts for Oxygen Reduction

Quantized conductance in an atom-sized point contact

scientific article published on 01 April 1994

Quantized conductance in atom-sized wires between two metals

scientific article published on 01 September 1995

Quantum Motion of Chemisorbed Hydrogen on Ni Surfaces

scientific article

Rare-gas-metal pair potential: He-vacancy interaction

scientific article

Rate Control and Reaction Engineering

scientific article published on 01 June 2009

Reactive and nonreactive scattering of N2 from Ru(0001): a six-dimensional adiabatic study

scientific article published on 01 September 2006

Reactivity Descriptor in Solid Acid Catalysis: Predicting Turnover Frequencies for Propene Methylation in Zeotypes

scientific article published on 14 April 2014

Real-time observation of surface bond breaking with an x-ray laser.

scientific article

Recent STM, DFT and HAADF-STEM studies of sulfide-based hydrotreating catalysts: Insight into mechanistic, structural and particle size effects

Recent density functional studies of hydrodesulfurization catalysts: insight into structure and mechanism

scientific article published on 24 January 2008

Reconstruction of fcc(110) Surfaces

Repulsive interaction of the helium atom with a metal surface

scientific article

Response to “Comment on ‘Trends in the Exchange Current for Hydrogen Evolution’ [J. Electrochem. Soc., 152, J23 (2005)]”

Role of Steps inN2Activation on Ru(0001)

scientific article published in Physical Review Letters

Role of Subsurface Oxygen on Cu Surfaces for CO2 Electrochemical Reduction

Role of nonlocal exchange correlation in activated adsorption

scientific article published on 01 June 1993

Role of strain and ligand effects in the modification of the electronic and chemical properties of bimetallic surfaces

scientific article published on 4 October 2004

SBH10: A Benchmark Database of Barrier Heights on Transition Metal Surfaces

SURFACE SCIENCE: How to Power a Nanomotor

scientific article

Scaling Properties of Adsorption Energies for Hydrogen-Containing Molecules on Transition-Metal Surfaces

scientific article published on 06 July 2007

Scaling Relations for Adsorption Energies on Doped Molybdenum Phosphide Surfaces

Scaling Relations on Basal Plane Vacancies of Transition Metal Dichalcogenides for CO2 Reduction

Scaling Relationships and Volcano Plots in Homogeneous Catalysis

scientific article published on 15 September 2020

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

scientific article published on 01 January 2008

Scaling Relationships for Binding Energies of Transition Metal Complexes

scientific article

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

Screened Hybrid Exact Exchange Correction Scheme for Adsorption Energies on Perovskite Oxides

Selective Electrochemical Generation of Hydrogen Peroxide from Water Oxidation ⬇️

scientific article published on 12 October 2015

Selective Ultrafast Probing of Transient Hot Chemisorbed and Precursor States of CO on Ru(0001)

scientific article published in Physical Review Letters

Selectivity of Synthesis Gas Conversion to C2+ Oxygenates on fcc(111) Transition-Metal Surfaces

Self Blocking of CO Dissociation on a Stepped Ruthenium Surface

scholarly article by S. B. Vendelbo et al published 10 April 2010 in Topics in Catalysis

Simulating Linear Sweep Voltammetry from First-Principles: Application to Electrochemical Oxidation of Water on Pt(111) and Pt3Ni(111)

Size-specific chemistry on bimetallic surfaces: a combined experimental and theoretical study

scientific article published in October 2007

Solar hydrogen production with semiconductor metal oxides: new directions in experiment and theory

scientific article published on 14 November 2011

Solvent–Adsorbate Interactions and Adsorbate-Specific Solvent Structure in Carbon Dioxide Reduction on a Stepped Cu Surface

Spectroscopic link between adsorption site occupation and local surface chemical reactivity

scientific article published on 20 July 2004

Spin-mediated promotion of Co catalysts for ammonia synthesis

scientific article published on 21 March 2024

Steady state oxygen reduction and cyclic voltammetry

scientific article published on January 2008

Steam Reforming and Graphite Formation on Ni Catalysts

scientific article (publication date: July 2002)

Strong Influence of Coadsorbate Interaction on CO Desorption Dynamics on Ru(0001) Probed by Ultrafast X-Ray Spectroscopy and Ab Initio Simulations.

scientific article published on 16 April 2015

Surface Pourbaix diagrams and oxygen reduction activity of Pt, Ag and Ni(111) surfaces studied by DFT.

scientific article

Surface Tension Effects on the Reactivity of Metal Nanoparticles

scientific article published on 10 September 2015

Surface chemistry. Probing the transition state region in catalytic CO oxidation on Ru.

scientific article

Surface energetics of alkaline-earth metal oxides: Trends in stability and adsorption of small molecules ⬇️

scholarly article in Physical Review B, vol. 91 no. 15, April 2015

Surface stress, surface elasticity, and the size effect in surface segregation

scientific article published in April 1995

Systematic Investigation of Iridium-Based Bimetallic Thin Film Catalysts for the Oxygen Evolution Reaction in Acidic Media

scientific article published on 04 September 2019

Tailoring the Activity for Oxygen Evolution Electrocatalysis on Rutile TiO2(110) by Transition-Metal Substitution

The Brønsted–Evans–Polanyi relation and the volcano curve in heterogeneous catalysis

scholarly article by Thomas Bligaard et al published 15 May 2004 in Journal of Catalysis

The Catalyst Genome ⬇️

scientific article published on December 4, 2012

The Challenge of Electrochemical Ammonia Synthesis: A New Perspective on the Role of Nitrogen Scaling Relations.

scientific article published on 10 June 2015

The Computational Materials Repository

The Ligand Effect: CO Desorption from Pt/Ru Catalysts

The Pt(111)/Electrolyte Interface under Oxygen Reduction Reaction Conditions: An Electrochemical Impedance Spectroscopy Study

scientific article published on 18 January 2011

The active site of methanol synthesis over Cu/ZnO/Al2O3 industrial catalysts.

scientific article

The effect of surface relaxation on the N2 dissociation rate on stepped Ru: a transition state theory study

scientific article published on 01 January 2006

The importance of surface morphology in controlling the selectivity of polycrystalline copper for CO2 electroreduction

scientific article published on 09 November 2011

The nature of the active site in heterogeneous metal catalysis

scientific article published on 04 August 2008

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

The reaction rate for dissociative adsorption of N2 on stepped Ru(0001): Six-dimensional quantum calculations

scientific article published on 15 June 2005

The role of transition metal interfaces on the electronic transport in lithium–air batteries

scientific article published in May 2011

The stability of the hydroxylated (0001) surface of α-Al2O3

Theoretical Insight into the Trends that Guide the Electrochemical Reduction of Carbon Dioxide to Formic Acid

scientific article published on 10 December 2015

Theoretical Insights into a CO Dimerization Mechanism in CO2 Electroreduction

scientific article

Theoretical Investigations into Defected Graphene for Electrochemical Reduction of CO2

Theoretical Investigations of the Electrochemical Reduction of CO on Single Metal Atoms Embedded in Graphene

scientific article published on 18 December 2017

Theoretical Trends in Particle Size Effects for the Oxygen Reduction Reaction

scientific article published in 2007

Theoretical evaluation of the surface electrochemistry of perovskites with promising photon absorption properties for solar water splitting

scientific article published on 11 December 2014

Theoretical evidence for low kinetic overpotentials in Li-O2 electrochemistry

scientific article published in January 2013

Theoretical examination of the trapping of ion-implanted hydrogen in metals

scientific article published on 01 January 1986

Theoretical investigation of the activity of cobalt oxides for the electrochemical oxidation of water

scientific article published on 30 August 2013

Theory of adsorbate-induced surface relaxations: Hydrogen on Cu(110)

scientific article published on 01 December 1987

Theory of alkali-metal-induced reconstruction of fcc (110) surfaces

scientific article published on 01 June 1988

Thermochemistry and micro-kinetic analysis of methanol synthesis on ZnO (0001)

To address surface reaction network complexity using scaling relations machine learning and DFT calculations

scientific article published on 06 March 2017

Toward Controlled Growth of Helicity-Specific Carbon Nanotubes.

scientific article published on 2 June 2015

Toward computational screening in heterogeneous catalysis: Pareto-optimal methanation catalysts

Towards the computational design of solid catalysts.

scientific article published on April 2009

Trends in CO Oxidation Rates for Metal Nanoparticles and Close-Packed, Stepped, and Kinked Surfaces

article published in 2009

Trends in Metal Oxide Stability for Nanorods, Nanotubes, and Surfaces

scientific article published on 23 December 2010

Trends in adsorption of electrocatalytic water splitting intermediates on cubic ABO3 oxides

scientific article published on 19 January 2018

Trends in catalytic NO decomposition over transition metal surfaces

Trends in electrochemical CO2 reduction activity for open and close-packed metal surfaces

scientific article published on 01 March 2014

Trends in hydride formation energies for magnesium-3d transition metal alloys

scholarly article by Tejs Vegge et al published January 2005 in Journal of Alloys and Compounds

Trends in oxygen reduction and methanol activation on transition metal chalcogenides

Trends in the Exchange Current for Hydrogen Evolution

Trends in the catalytic CO oxidation activity of nanoparticles

scientific article published in January 2008

Tuning the MoS₂ edge-site activity for hydrogen evolution via support interactions.

scientific article published on 10 February 2014

Twin Problems of Interfacial Carbonate Formation in Nonaqueous Li-O2 Batteries.

scientific article

Two-Dimensional Materials as Catalysts for Energy Conversion

Understanding Catalytic Activity Trends in the Oxygen Reduction Reaction.

scientific article

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

scientific article published on 14 January 2013

Understanding activity trends in electrochemical water oxidation to form hydrogen peroxide.

scientific article published on 26 September 2017

Understanding the Influence of [EMIM]Cl on the Suppression of the Hydrogen Evolution Reaction on Transition Metal Electrodes.

scientific article published on 10 July 2017

Understanding the Reactivity of Layered Transition-Metal Sulfides: A Single Electronic Descriptor for Structure and Adsorption

scientific article published on 24 October 2014

Understanding the apparent fractional charge of protons in the aqueous electrochemical double layer

scientific article published in Nature Communications

Understanding trends in C-H bond activation in heterogeneous catalysis

scientific article published on 10 October 2016

Understanding trends in electrochemical carbon dioxide reduction rates

scientific article

Unifying the 2e(-) and 4e(-) Reduction of Oxygen on Metal Surfaces

scientific article published on 28 September 2012

Universal Brønsted-Evans-Polanyi Relations for C–C, C–O, C–N, N–O, N–N, and O–O Dissociation Reactions

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

scientific article published on 14 October 2011

Universality in Heterogeneous Catalysis

Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces

Universality in Oxygen Reduction Electrocatalysis on Metal Surfaces

article published in 2012

Using scaling relations to understand trends in the catalytic activity of transition metals

scientific article published on 24 January 2008

Virtual Special Issue on Catalysis at the U.S. Department of Energy’s National Laboratories

Why gold is the noblest of all the metals

scientific article published in Nature

pH effects on the electrochemical reduction of CO towards C products on stepped copper

scientific article published in Nature Communications

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