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

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

(2014) Aleksandra Vojvodic et al.   CHEMICAL PHYSICS LETTERS

Predicting and Comparing C–M and O–M Bond Strengths for Adsorption on Transition Metal Surfaces

(2014) Matthew M. Montemore et al.   Journal of Physical Chemistry C

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

H2 production through electro-oxidation of SO2: identifying the fundamental limitations

(2014) Roelof J. Kriek et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Beyond the volcano limitations in electrocatalysis – oxygen evolution reaction

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

Trends in the Hydrogen Evolution Activity of Metal Carbide Catalysts

(2014) Ronald Michalsky et al.   ACS Catalysis

Theoretical Analysis of Transition-Metal Catalysts for Formic Acid Decomposition

(2014) Jong Suk Yoo et al.   ACS Catalysis

Theoretical and Experimental Studies of C–C versus C–O Bond Scission of Ethylene Glycol Reaction Pathways via Metal-Modified Molybdenum Carbides

(2014) Weiting Yu et al.   ACS Catalysis

The role of oxygen and water on molybdenum nanoclusters for electro catalytic ammonia production

(2014) Jakob G Howalt et al.   Beilstein Journal of Nanotechnology

Study on carbon deposition associated with catalytic CH4 reforming by using density functional theory

(2013) Hongyan Liu et al.   FUEL

Automated identification of energetically feasible mechanisms of complex reaction networks in heterogeneous catalysis: application to glycerol conversion on transition metals

(2013) Srinivas Rangarajan et al.   GREEN CHEMISTRY

Periodic trends in the selective hydrogenation of styrene over silica supported metal catalysts

(2013) F. Corvaisier et al.   JOURNAL OF CATALYSIS

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

Density functional theory study of propane steam reforming on Rh–Ni bimetallic surface: Sulfur tolerance and scaling/Brønsted–Evans–Polanyi relations

(2013) Kyungtae Lee et al.   JOURNAL OF CATALYSIS

Site-Specific Scaling Relations for Hydrocarbon Adsorption on Hexagonal Transition Metal Surfaces

(2013) Matthew M. Montemore et al.   Journal of Physical Chemistry C

Identification of the Scaling Relations for Binary Noble-Metal Nanoparticles

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

A Simple, Accurate Model for Alkyl Adsorption on Late Transition Metals

(2013) Matthew M. Montemore et al.   Journal of Physical Chemistry C

Finding Correlations of the Oxygen Reduction Reaction Activity of Transition Metal Catalysts with Parameters Obtained from Quantum Mechanics

(2013) Ted H. Yu et al.   Journal of Physical Chemistry C

Defective Graphene Supported MPd12 (M = Fe, Co, Ni, Cu, Zn, Pd) Nanoparticles as Potential Oxygen Reduction Electrocatalysts: A First-Principles Study

(2013) Xin Liu et al.   Journal of Physical Chemistry C

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

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

Monomer Formation Model versus Chain Growth Model of the Fischer–Tropsch Reaction

(2013) Rutger A. van Santen 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

Control of Metal Catalyst Selectivity through Specific Noncovalent Molecular Interactions

(2013) Karl R. Kahsar et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Tandem cathode for proton exchange membrane fuel cells

(2013) Samira Siahrostami et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2013) J. G. Howalt et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Insight into the general rule for the activation of the X–H bonds (X = C, N, O, S) induced by chemisorbed oxygen atoms

(2013) Bin Xing et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Analysis of sulfur-induced selectivity changes for anhydrous methanol dehydrogenation on Ni(100) surfaces

(2013) Adam C. Lausche et al.   SURFACE SCIENCE

Effects of van der Waals density functional corrections on trends in furfural adsorption and hydrogenation on close-packed transition metal surfaces

(2013) Bin Liu et al.   SURFACE SCIENCE

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

(2013) Venkatasubramanian Viswanathan et al.   TOPICS IN CATALYSIS

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

(2013) Hanne Falsig et al.   TOPICS IN CATALYSIS

Activity and Selectivity Trends in Synthesis Gas Conversion to Higher Alcohols

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

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

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

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

(2013) Marc T. M. Koper   Chemical Science

Methane dehydrogenation on Au/Ni surface alloys – a first-principles study

(2013) Yucheng Huang et al.   Catalysis Science & Technology

Climbing the Activity Volcano: Core-Shell Ru@Pt Electrocatalysts for Oxygen Reduction

(2013) Ariel Jackson et al.   ChemElectroChem

Bifunctional anode catalysts for direct methanol fuel cells

(2012) Jan Rossmeisl et al.   Energy & Environmental Science

CO hydrogenation to methanol on Cu–Ni catalysts: Theory and experiment

(2012) Felix Studt et al.   JOURNAL OF CATALYSIS

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

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

Application of a new informatics tool in heterogeneous catalysis: Analysis of methanol dehydrogenation on transition metal catalysts for the production of anhydrous formaldehyde

(2012) Adam C. Lausche et al.   JOURNAL OF CATALYSIS

Solvent effects in the hydrogenation of 2-butanone

(2012) B.S. Akpa et al.   JOURNAL OF CATALYSIS

Error estimates in semi-empirical estimation methods of surface reactions

(2012) Jonathan E. Sutton et al.   JOURNAL OF CATALYSIS

Origin of synergistic effect over Ni-based bimetallic surfaces: A density functional theory study

(2012) Chen Fan et al.   JOURNAL OF CHEMICAL PHYSICS

A density functional study of C1–C4 alkyl adsorption on Cu(111)

(2012) Matthew M. Montemore et al.   JOURNAL OF CHEMICAL PHYSICS

Adsorption of Acid, Ester, and Ether Functional Groups on Pt: Fast Prediction of Thermochemical Properties of Adsorbed Oxygenates via DFT-Based Group Additivity Methods

(2012) M. Salciccioli et al.   Journal of Physical Chemistry C

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

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

Trends in methanol decomposition on transition metal alloy clusters from scaling and Brønsted–Evans–Polanyi relationships

(2012) Faisal Mehmood et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Exploring Computational Design of Size-Specific Subnanometer Clusters Catalysts

(2012) Glen Allen Ferguson et al.   TOPICS IN CATALYSIS

Density Functional Theory Study of Selectivity Considerations for C–C Versus C–O Bond Scission in Glycerol Decomposition on Pt(111)

(2012) Bin Liu et al.   TOPICS IN CATALYSIS

A Theoretical and Computational Analysis of Linear Free Energy Relations for the Estimation of Activation Energies

(2012) Jonathan E. Sutton et al.   ACS Catalysis

Trends in Selective Hydrogen Peroxide Production on Transition Metal Surfaces from First Principles

(2012) Rees B. Rankin et al.   ACS Catalysis

Universality in Oxygen Reduction Electrocatalysis on Metal Surfaces

(2012) Venkatasubramanian Viswanathan et al.   ACS Catalysis

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

(2011) Lars C. Grabow et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Effect of Ag on the control of Ni-catalyzed carbon formation: A density functional theory study

(2011) Yue Xu et al.   CATALYSIS TODAY

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

Trends in oxygen reduction and methanol activation on transition metal chalcogenides

(2011) Georgios A. Tritsaris et al.   ELECTROCHIMICA ACTA

C–H bond activation of methane on clean and oxygen pre-covered metals: A systematic theoretical study

(2011) Bin Xing et al.   JOURNAL OF CATALYSIS

Configurational correlations in the coverage dependent adsorption energies of oxygen atoms on late transition metal fcc(111) surfaces

(2011) Spencer D. Miller et al.   JOURNAL OF CHEMICAL PHYSICS

C-N coupling on transition metal surfaces: A density functional theory study

(2011) Jaime Gómez-Díaz et al.   JOURNAL OF CHEMICAL PHYSICS

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

An Efficient Reaction Pathway Search Method Applied to the Decomposition of Glycerol on Platinum

(2011) Y. Chen et al.   Journal of Physical Chemistry C

Catalytic activity of bimetallic nickel alloys for solid-oxide fuel cell anode reactions from density-functional theory

(2011) Wei An et al.   JOURNAL OF POWER SOURCES

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

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

(2011) S. Wang 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

Surface-level mechanistic studies of adsorbate–adsorbate interactions in heterogeneous catalysis by metals

(2011) Stephen T. Marshall et al.   SURFACE SCIENCE REPORTS

Kinetic Modeling of Pt Catalyzed and Computation-Driven Catalyst Discovery for Ethylene Glycol Decomposition

(2011) M. Salciccioli et al.   ACS Catalysis

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

(2010) Shengguang Wang et al.   CATALYSIS LETTERS

How copper catalyzes the electroreduction of carbon dioxide into hydrocarbon fuels

(2010) Andrew A. Peterson et al.   Energy & Environmental Science

Communications: Exceptions to the d-band model of chemisorption on metal surfaces: The dominant role of repulsion between adsorbate states and metal d-states

(2010) Hongliang Xin 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

Hyper-Volcano Surface for Oxygen Reduction Reactions over Noble Metals

(2010) Yasuharu Okamoto et al.   Journal of Physical Chemistry C

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

Simple model explaining and predicting coverage-dependent atomic adsorption energies on transition metal surfaces

(2010) Nilay İnoğlu et al.   PHYSICAL REVIEW B

Reactivity of the Gold/Water Interface During Selective Oxidation Catalysis

(2010) B. N. Zope et al.   SCIENCE

Some Understanding of Fischer–Tropsch Synthesis from Density Functional Theory Calculations

(2010) Jun Cheng et al.   TOPICS IN CATALYSIS

Understanding Trends in Catalytic Activity: The Effect of Adsorbate–Adsorbate Interactions for CO Oxidation Over Transition Metals

(2010) Lars C. Grabow et al.   TOPICS IN CATALYSIS

Reactivity Theory of Transition-Metal Surfaces: A Brønsted−Evans−Polanyi Linear Activation Energy−Free-Energy Analysis

(2009) Rutger A. van Santen et al.   CHEMICAL REVIEWS

Electronic Descriptors for the Adsorption Energies of Sulfur-Containing Molecules on Co/MoS2, Using DFT Calculations

(2009) Yogesh V. Joshi et al.   Journal of Physical Chemistry C

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

(2009) T. Jiang et al.   Journal of Physical Chemistry C

Structure Sensitivity of Methanol Electrooxidation on Transition Metals

(2009) Peter Ferrin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Modeling Ethanol Decomposition on Transition Metals: A Combined Application of Scaling and Brønsted−Evans−Polanyi Relations

(2009) P. Ferrin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Trends for Methane Oxidation at Solid Oxide Fuel Cell Conditions

(2009) Jesper Kleis et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Alloys of platinum and early transition metals as oxygen reduction electrocatalysts

(2009) J. Greeley et al.   Nature Chemistry

Electrochemical chlorine evolution at rutile oxide (110) surfaces

(2009) Heine A. Hansen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

(2008) Felix Studt et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

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

Steady state oxygenreduction and cyclic voltammetry

(2008) Jan Rossmeisl et al.   FARADAY DISCUSSIONS

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

(2008) G JONES et al.   JOURNAL OF CATALYSIS

Brønsted−Evans−Polanyi Relation of Multistep Reactions and Volcano Curve in Heterogeneous Catalysis

(2008) Jun Cheng et al.   Journal of Physical Chemistry C

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

(2008) F. Studt et al.   SCIENCE

Reactivity descriptors for direct methanol fuel cell anode catalysts

(2008) Peter Ferrin et al.   SURFACE SCIENCE