List of works - Thomas Bligaard

A Lattice Kinetic Monte Carlo Solver for First-principles Microkinetic Trend Studies.

scientific article published on 22 January 2018

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

A first-principle study of H adsorption and absorption under the influence of coverage

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

scientific article published on 7 December 2011

Assessing the reliability of calculated catalytic ammonia synthesis rates

scientific article published in Science

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

scientific article published on 03 July 2008

Bottom-Up Design of a Copper-Ruthenium Nanoparticulate Catalyst for Low-Temperature Ammonia Oxidation

scientific article published on 16 May 2017

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-Hub.org, an open electronic structure database for surface reactions

scientific article published on 28 May 2019

Chapter 8 Understanding Heterogeneous Catalysis from the Fundamentals

Combined electronic structure and evolutionary search approach to materials design.

scientific article published on 10 June 2002

Construction of New Electronic Density Functionals with Error Estimation Through Fitting

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

scientific article published in Physical Review Letters

DFT based study of transition metal nano-clusters for electrochemical NH3 production

scientific article published on 19 April 2013

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

Direct NO decomposition over stepped transition-metal surfaces

Discovery of technical methanation catalysts based on computational screening

Electrochemical chlorine evolution at rutile oxide (110) surfaces.

scientific article published on 11 November 2009

Electronic-Structure-Based Design of Ordered Alloys

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

Framework for Scalable Adsorbate–Adsorbate Interaction Models

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

Fundamental Concepts in Heterogeneous Catalysis

Genetic Algorithm Procreation Operators for Alloy Nanoparticle Catalysts

Graph Theory Approach to High-Throughput Surface Adsorption Structure Generation

scientific article published on 08 March 2019

Heterogeneous Catalysis

High-throughput calculations of catalytic properties of bimetallic alloy surfaces

scientific article published on 28 May 2019

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

scientific article published on 01 June 2008

Improved description of metal oxide stability: Beyond the random phase approximation with renormalized kernels

scientific article published on 21 September 2015

In silicosearch for novel methane steam reforming catalysts

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

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

scientific article published on 9 March 2016

Ligand effects in heterogeneous catalysis and electrochemistry

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

Linear Energy Relations and the Computational Design of Selective Hydrogenation/Dehydrogenation Catalysts

scientific article published on 01 January 2009

Low-Scaling Algorithm for Nudged Elastic Band Calculations Using a Surrogate Machine Learning Model

scientific article published on 01 April 2019

Machine learning with bond information for local structure optimizations in surface science

scientific article published on 01 December 2020

Mechanism of the initial stages of nitrogen-doped single-walled carbon nanotube growth

scientific article published on 13 May 2011

Mechanism study of floating catalyst CVD synthesis of SWCNTs

Metal Oxide-Supported Platinum Overlayers as Proton-Exchange Membrane Fuel Cell Cathodes

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

Nickel–silver alloy electrocatalysts for hydrogen evolution and oxidation in an alkaline electrolyte

scientific article published on 01 September 2014

On the Compensation Effect in Heterogeneous Catalysis

On the Importance of Gradient-Corrected Correlation for van der Waals Density Functionals

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

scientific article published on 01 January 2008

On the Structure Sensitivity of Direct NO Decomposition over Low-Index Transition Metal Facets

On the behavior of Brønsted-Evans-Polanyi relations for transition metal oxides.

scientific article published in June 2011

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

article published in 2013

Optimization of hyperplanar transition states: Application to 2D test problems

Pareto-optimal alloys

Platinum redispersion on metal oxides in low temperature fuel cells

scientific article published on 29 January 2013

Preface

RPBE-vdW Description of Benzene Adsorption on Au(111)

Rate Control and Reaction Engineering

scientific article published on 01 June 2009

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

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

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

scientific article published on 06 July 2007

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

scientific article published on 01 January 2008

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

Structure sensitivity of the methanation reaction: H2-induced CO dissociation on nickel surfaces

scholarly article by M.P. Andersson et al published 1 April 2008 in Journal of Catalysis

Study of the “Fast SCR”-like mechanism of H2-assisted SCR of NOx with ammonia over Ag/Al2O3

Sulfur poisoning and regeneration of the Ag/γ-Al2O3 catalyst for H2-assisted SCR of NOx by ammonia

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 Computational Materials Repository

The Influence of Particle Shape and Size on the Activity of Platinum Nanoparticles for Oxygen Reduction Reaction: A Density Functional Theory Study

The electronic structure effect in heterogeneous catalysis

The energies of formation and mobilities of Cu surface species on Cu and ZnO in methanol and water gas shift atmospheres studied by DFT

article

The nature of the active site in heterogeneous metal catalysis

scientific article published on 04 August 2008

Ti atoms in Ru0.3Ti0.7O2 mixed oxides form active and selective sites for electrochemical chlorine evolution

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

scientific article published on 06 March 2017

Toward Benchmarking in Catalysis Science: Best Practices, Challenges, and Opportunities

Towards the computational design of solid catalysts.

scientific article published on April 2009

Trends for Methane Oxidation at Solid Oxide Fuel Cell Conditions

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

article published in 2009

Trends in catalytic NO decomposition over transition metal surfaces

Trends in the Exchange Current for Hydrogen Evolution

Trends in the catalytic CO oxidation activity of nanoparticles

scientific article published in January 2008

Understanding zeolite-catalyzed benzene methylation reactions by methanol and dimethyl ether at operating conditions from first principle microkinetic modeling and experiments

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

Using microkinetic analysis to search for novel anhydrous formaldehyde production catalysts

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

scientific article published on 24 January 2008

List of works by Thomas Bligaard

A Lattice Kinetic Monte Carlo Solver for First-principles Microkinetic Trend Studies.

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

A first-principle study of H adsorption and absorption under the influence of coverage

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

Assessing the reliability of calculated catalytic ammonia synthesis rates

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

Bottom-Up Design of a Copper-Ruthenium Nanoparticulate Catalyst for Low-Temperature Ammonia Oxidation

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

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

Catalysis-Hub.org, an open electronic structure database for surface reactions

Chapter 8 Understanding Heterogeneous Catalysis from the Fundamentals

Combined electronic structure and evolutionary search approach to materials design.

Construction of New Electronic Density Functionals with Error Estimation Through Fitting

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

DFT based study of transition metal nano-clusters for electrochemical NH3 production

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

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

Density functional theory in surface chemistry and catalysis

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

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

Direct NO decomposition over stepped transition-metal surfaces

Discovery of technical methanation catalysts based on computational screening

Electrochemical chlorine evolution at rutile oxide (110) surfaces.

Electronic-Structure-Based Design of Ordered Alloys

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

Framework for Scalable Adsorbate–Adsorbate Interaction Models

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

Fundamental Concepts in Heterogeneous Catalysis

Genetic Algorithm Procreation Operators for Alloy Nanoparticle Catalysts

Graph Theory Approach to High-Throughput Surface Adsorption Structure Generation

Heterogeneous Catalysis

High-throughput calculations of catalytic properties of bimetallic alloy surfaces

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

Improved description of metal oxide stability: Beyond the random phase approximation with renormalized kernels

In silicosearch for novel methane steam reforming catalysts

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

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

Ligand effects in heterogeneous catalysis and electrochemistry

Linear Energy Relations and the Computational Design of Selective Hydrogenation/Dehydrogenation Catalysts

Low-Scaling Algorithm for Nudged Elastic Band Calculations Using a Surrogate Machine Learning Model

Machine learning with bond information for local structure optimizations in surface science

Mechanism of the initial stages of nitrogen-doped single-walled carbon nanotube growth

Mechanism study of floating catalyst CVD synthesis of SWCNTs

Metal Oxide-Supported Platinum Overlayers as Proton-Exchange Membrane Fuel Cell Cathodes

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

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

Nickel–silver alloy electrocatalysts for hydrogen evolution and oxidation in an alkaline electrolyte

On the Compensation Effect in Heterogeneous Catalysis

On the Importance of Gradient-Corrected Correlation for van der Waals Density Functionals

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

On the Structure Sensitivity of Direct NO Decomposition over Low-Index Transition Metal Facets

On the behavior of Brønsted-Evans-Polanyi relations for transition metal oxides.

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

Optimization of hyperplanar transition states: Application to 2D test problems

Pareto-optimal alloys

Platinum redispersion on metal oxides in low temperature fuel cells

Preface

Preface

RPBE-vdW Description of Benzene Adsorption on Au(111)

Rate Control and Reaction Engineering

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

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

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

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

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

Structure sensitivity of the methanation reaction: H2-induced CO dissociation on nickel surfaces

Study of the “Fast SCR”-like mechanism of H2-assisted SCR of NOx with ammonia over Ag/Al2O3

Sulfur poisoning and regeneration of the Ag/γ-Al2O3 catalyst for H2-assisted SCR of NOx by ammonia

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

The Catalyst Genome ⬇️

The Computational Materials Repository

The Influence of Particle Shape and Size on the Activity of Platinum Nanoparticles for Oxygen Reduction Reaction: A Density Functional Theory Study

The electronic structure effect in heterogeneous catalysis

The energies of formation and mobilities of Cu surface species on Cu and ZnO in methanol and water gas shift atmospheres studied by DFT

The nature of the active site in heterogeneous metal catalysis

Ti atoms in Ru0.3Ti0.7O2 mixed oxides form active and selective sites for electrochemical chlorine evolution

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

Toward Benchmarking in Catalysis Science: Best Practices, Challenges, and Opportunities

Towards the computational design of solid catalysts.