Perspective: On the active site model in computational catalyst screening

Analyzing the Case for Bifunctional Catalysis

(2016) Mie Andersen et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Formation Mechanism of the First Carbon-Carbon Bond and the First Olefin in the Methanol Conversion into Hydrocarbons

(2016) Yue Liu et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Ab Initio Thermodynamics and First-Principles Microkinetics for Surface Catalysis

(2016) Karsten Reuter   CATALYSIS LETTERS

Computational catalyst screening: Scaling, bond-order and catalysis

(2016) Frank Abild-Pedersen   CATALYSIS TODAY

Influence of the electrolyte composition on the activity and selectivity of electrocatalytic centers

(2016) Viktor Colic et al.   CATALYSIS TODAY

Quantum chemistry of the oxygen evolution reaction on cobalt(ii,iii) oxide – implications for designing the optimal catalyst

(2016) Craig P. Plaisance et al.   FARADAY DISCUSSIONS

Preferential activation of CO near hydrocarbon chains during Fischer–Tropsch synthesis on Ru

(2016) David Hibbitts et al.   JOURNAL OF CATALYSIS

Modeling the Interface of Platinum and α-Quartz(001): Implications for Sintering

(2016) Philipp N. Plessow et al.   Journal of Physical Chemistry C

Surface Adsorption Energetics Studied with “Gold Standard” Wave-Function-Based Ab Initio Methods: Small-Molecule Binding to TiO2(110)

(2016) Adam Kubas et al.   Journal of Physical Chemistry Letters

Intrinsic Selectivity and Structure Sensitivity of Rhodium Catalysts for C2+ Oxygenate Production

(2016) Nuoya Yang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Effects of correlated parameters and uncertainty in electronic-structure-based chemical kinetic modelling

(2016) Jonathan E. Sutton et al.   Nature Chemistry

First-Principles Free-Energy Barriers for Photoelectrochemical Surface Reactions: Proton Abstraction at TiO2(110)

(2016) Thomas Stecher et al.   PHYSICAL REVIEW LETTERS

Active sites and mechanisms for H2O2decomposition over Pd catalysts

(2016) Anthony Plauck et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Theoretical Heterogeneous Catalysis: Scaling Relationships and Computational Catalyst Design

(2016) Jeffrey Greeley   Annual Review of Chemical and Biomolecular Engineering

Key Role of Surface Hydroxyl Groups in C–O Activation during Fischer–Tropsch Synthesis

(2016) G. T. Kasun Kalhara Gunasooriya et al.   ACS Catalysis

Quantum chemistry of the oxygen evolution reaction on cobalt(ii,iii) oxide – implications for designing the optimal catalyst

(2016) Craig P. Plaisance et al.   FARADAY DISCUSSIONS

Heterogeneous Catalysis

(2015) Robert Schlögl   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Methane, formaldehyde and methanol formation pathways from carbon monoxide and hydrogen on the (0 0 1) surface of the iron carbide χ-Fe 5 C 2

(2015) M. Olus Ozbek et al.   JOURNAL OF CATALYSIS

Ab initio prediction of the equilibrium shape of supported Ag nanoparticles on α-Al 2 O 3 (0 0 0 1)

(2015) Mónica García-Mota et al.   JOURNAL OF CATALYSIS

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

(2015) Andrew J. Medford et al.   JOURNAL OF CATALYSIS

Degree of rate control approach to computational catalyst screening

(2015) Christopher A. Wolcott et al.   JOURNAL OF CATALYSIS

Structure Sensitivity of the Oxygen Evolution Reaction Catalyzed by Cobalt(II,III) Oxide

(2015) Craig P. Plaisance et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

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

Molecular adsorption at Pt(111). How accurate are DFT functionals?

(2015) Sarah Gautier et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

First-principles embedded-cluster calculations of the neutral and charged oxygen vacancy at the rutileTiO2(110) surface

(2015) Daniel Berger et al.   PHYSICAL REVIEW B

Finding optimal surface sites on heterogeneous catalysts by counting nearest neighbors

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

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

(2015) Jess Wellendorff et al.   SURFACE SCIENCE

Interplay between Reaction Mechanism and Hydroxyl Species for Water Formation on Pt(111)

(2015) Rodrigo Ferreira de Morais et al.   ACS Catalysis

High Alcohols Synthesis via Fischer–Tropsch Reaction at Cobalt Metal/Carbide Interface

(2015) Yan-Peng Pei et al.   ACS Catalysis

New design paradigm for heterogeneous catalysts

(2015) Aleksandra Vojvodic et al.   National Science Review

The Optimally Performing Fischer-Tropsch Catalyst

(2014) Ivo A. W. Filot et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

(2014) Aleksandra Vojvodic et al.   CHEMICAL PHYSICS LETTERS

What Can Density Functional Theory Tell Us about Artificial Catalytic Water Splitting?

(2014) Michael G. Mavros et al.   INORGANIC CHEMISTRY

mBEEF: An accurate semi-local Bayesian error estimation density functional

(2014) Jess Wellendorff et al.   JOURNAL OF CHEMICAL PHYSICS

Reactivity of CO on Carbon-Covered Cobalt Surfaces in Fischer–Tropsch Synthesis

(2014) Lennart Joos et al.   Journal of Physical Chemistry C

CO Activation Pathways of Fischer–Tropsch Synthesis on χ-Fe5C2 (510): Direct versus Hydrogen-Assisted CO Dissociation

(2014) Thanh Hai Pham et al.   Journal of Physical Chemistry C

Time-resolved observations of water oxidation intermediates on a cobalt oxide nanoparticle catalyst

(2014) Miao Zhang et al.   Nature Chemistry

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

(2014) Felix Studt et al.   Nature Chemistry

Assessing the reliability of calculated catalytic ammonia synthesis rates

(2014) A. J. Medford et al.   SCIENCE

The critical role of water at the gold-titania interface in catalytic CO oxidation

(2014) J. Saavedra et al.   SCIENCE

Mechanism and active site of photocatalytic water splitting on titania in aqueous surroundings

(2014) Wei-Na Zhao et al.   Chemical Science

Identification of the Catalytic Site at the Interface Perimeter of Au Clusters on Rutile TiO2(110)

(2014) Lasse B. Vilhelmsen et al.   ACS Catalysis

Discrimination of the mechanism of CH4 formation in Fischer–Tropsch synthesis on Co catalysts: a combined approach of DFT, kinetic isotope effects and kinetic analysis

(2014) Yanying Qi et al.   Catalysis Science & Technology

Particle Size and Support Effects in Electrocatalysis

(2013) Brian E. Hayden   ACCOUNTS OF CHEMICAL RESEARCH

The Haber-Bosch Process Revisited: On the Real Structure and Stability of “Ammonia Iron” under Working Conditions

(2013) Timur Kandemir et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Structure sensitivity of CO methanation on Co (0001), and surfaces: Density functional theory calculations

(2013) Jin-Xun Liu et al.   CATALYSIS TODAY

Exploring Pretreatment-Morphology Relationships: Ab Initio Wulff Construction for RuO2Nanoparticles under Oxidising Conditions

(2013) Tongyu Wang et al.   ChemCatChem

Surface Chemistry of Late Transition Metal Oxides

(2013) Jason F. Weaver   CHEMICAL REVIEWS

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

(2013) Adam C. Lausche et al.   JOURNAL OF CATALYSIS

First-principles thermodynamic screening approach to photo-catalytic water splitting with co-catalysts

(2013) Harald Oberhofer et al.   JOURNAL OF CHEMICAL PHYSICS

Chemical Dynamics of the First Proton-Coupled Electron Transfer of Water Oxidation on TiO2 Anatase

(2013) Jia Chen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Theoretical Investigation of the Activity of Cobalt Oxides for the Electrochemical Oxidation of Water

(2013) Michal Bajdich et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The high-throughput highway to computational materials design

(2013) Stefano Curtarolo et al.   NATURE MATERIALS

In silicosearch for novel methane steam reforming catalysts

(2013) Yue Xu et al.   NEW JOURNAL OF PHYSICS

Activity and Selectivity Trends in Synthesis Gas Conversion to Higher Alcohols

(2013) Andrew J. Medford et al.   TOPICS IN CATALYSIS

Theory of multiple proton–electron transfer reactions and its implications for electrocatalysis

(2013) Marc T. M. Koper   Chemical Science

Unraveling the Role of Metal–Support Interactions in Heterogeneous Catalysis: Oxygenate Selectivity in Fischer–Tropsch Synthesis

(2013) Glen R. Jenness et al.   ACS Catalysis

Identifying optimal active sites for heterogeneous catalysis by metal alloys based on molecular descriptors and electronic structure engineering

(2013) Adam Holewinski et al.   Current Opinion in Chemical Engineering

The Artificial Leaf

(2012) Daniel G. Nocera   ACCOUNTS OF CHEMICAL RESEARCH

CO and CO2 Hydrogenation to Methanol Calculated Using the BEEF-vdW Functional

(2012) Felix Studt et al.   CATALYSIS LETTERS

Surface Chemistry of Ruthenium Dioxide in Heterogeneous Catalysis and Electrocatalysis: From Fundamental to Applied Research

(2012) Herbert Over   CHEMICAL REVIEWS

New concepts and modeling strategies to design and evaluate photo-electro-catalysts based on transition metal oxides

(2012) Peilin Liao et al.   CHEMICAL SOCIETY REVIEWS

Oxidative trends of TiO2—hole trapping at anatase and rutile surfaces

(2012) Paweł Zawadzki et al.   Energy & Environmental Science

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

(2012) Andrew J. Medford et al.   JOURNAL OF CATALYSIS

Perspective on density functional theory

(2012) Kieron Burke   JOURNAL OF CHEMICAL PHYSICS

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

(2012) Mónica García-Mota et al.   Journal of Physical Chemistry C

Size and Support Effects for the Water–Gas Shift Catalysis over Gold Nanoparticles Supported on Model Al2O3 and TiO2

(2012) Mayank Shekhar et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Atomistic Theory of Ostwald Ripening and Disintegration of Supported Metal Particles under Reaction Conditions

(2012) Runhai Ouyang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

First-principles kinetic modeling in heterogeneous catalysis: an industrial perspective on best-practice, gaps and needs

(2012) Maarten K. Sabbe et al.   Catalysis Science & Technology

Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces

(2011) Isabela C. Man et al.   ChemCatChem

Unravelling the Mechanism of Glycerol Hydrogenolysis over Rhodium Catalyst through Combined Experimental-Theoretical Investigations

(2011) Florian Auneau et al.   CHEMISTRY-A EUROPEAN JOURNAL

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

(2011) A. Vojvodic et al.   JOURNAL OF CHEMICAL PHYSICS

Distribution of Ti3+ Surface Sites in Reduced TiO2

(2011) N. Aaron Deskins et al.   Journal of Physical Chemistry C

Density functional theory in surface chemistry and catalysis

(2011) J. K. Norskov et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

The Mechanism of Water Oxidation: From Electrolysis via Homogeneous to Biological Catalysis

(2010) Holger Dau et al.   ChemCatChem

Mechanism and Activity of Photocatalytic Oxygen Evolution on Titania Anatase in Aqueous Surroundings

(2010) Ye-Fei Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Using first principles to predict bimetallic catalysts for the ammonia decomposition reaction

(2010) Danielle A. Hansgen et al.   Nature Chemistry

Self Blocking of CO Dissociation on a Stepped Ruthenium Surface

(2010) S. B. Vendelbo et al.   TOPICS IN CATALYSIS

Mechanism of Ethanol Synthesis from Syngas on Rh(111)

(2009) YongMan Choi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Degree of Rate Control: How Much the Energies of Intermediates and Transition States Control Rates

(2009) Carsten Stegelmann et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

Examination of the concept of degree of rate control by first-principles kinetic Monte Carlo simulations

(2009) Hakim Meskine et al.   SURFACE SCIENCE

Dynamic adsorbate/reaction induced structural change of supported metal nanoparticles: heterogeneous catalysis and beyond

(2008) Mark A. Newton   CHEMICAL SOCIETY REVIEWS

The nature of the active site in heterogeneous metal catalysis

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

First principles calculations and experimental insight into methane steam reforming over transition metal catalysts

(2008) G JONES et al.   JOURNAL OF CATALYSIS

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

(2008) M.P. Andersson et al.   JOURNAL OF CATALYSIS

Oxidation and Photo-Oxidation of Water on TiO2 Surface

(2008) Á. Valdés et al.   Journal of Physical Chemistry C

On the Mechanism of Low-Temperature Water Gas Shift Reaction on Copper

(2008) Amit A. Gokhale et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Comprehensive Mechanism and Structure-Sensitivity of Ethanol Oxidation on Platinum: New Transition-State Searching Method for Resolving the Complex Reaction Network

(2008) Hui-Fang Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2008) Heine A. Hansen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2008) F. Studt et al.   SCIENCE