Practical principles of density functional theory for catalytic reaction simulations on metal surfaces – from theory to applications

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(2018)   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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(2018)   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

An implementation of artificial neural-network potentials for atomistic materials simulations: Performance for TiO 2

(2016) Nongnuch Artrith et al.   COMPUTATIONAL MATERIALS SCIENCE

Amp : A modular approach to machine learning in atomistic simulations

(2016) Alireza Khorshidi et al.   COMPUTER PHYSICS COMMUNICATIONS

Acceleration of saddle-point searches with machine learning

(2016) Andrew A. Peterson   JOURNAL OF CHEMICAL PHYSICS

Reactivity of the Fe2O3(0001) Surface for Methane Oxidation: A GGA + U Study

(2016) Jia-Jun Tang et al.   Journal of Physical Chemistry C

Controlling Hydrogen Activation, Spillover, and Desorption with Pd–Au Single-Atom Alloys

(2016) Felicia R. Lucci et al.   Journal of Physical Chemistry Letters

Reaction Mechanisms for the Electrochemical Reduction of CO2 to CO and Formate on the Cu(100) Surface at 298 K from Quantum Mechanics Free Energy Calculations with Explicit Water

(2016) Tao Cheng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Fixing Jacob's ladder

(2016) Roberto Car   Nature Chemistry

Barriers of Electrochemical CO2 Reduction on Transition Metals

(2016) Chuan Shi et al.   ORGANIC PROCESS RESEARCH & DEVELOPMENT

Bifunctional alloys for the electroreduction of CO2 and CO

(2016) H. A. Hansen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Theoretical Heterogeneous Catalysis: Scaling Relationships and Computational Catalyst Design

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

Design Principles for Dual-Element-Doped Carbon Nanomaterials as Efficient Bifunctional Catalysts for Oxygen Reduction and Evolution Reactions

(2016) Zhenghang Zhao et al.   ACS Catalysis

Electrocatalytic Oxygen Evolution with an Atomically Precise Nickel Catalyst

(2016) Douglas R. Kauffman et al.   ACS Catalysis

Electrochemical CO 2 reduction: Electrocatalyst, reaction mechanism, and process engineering

(2016) Qi Lu et al.   Nano Energy

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(2016)   AICHE JOURNAL

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(2016)   ChemCatChem

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(2016)   CHEMISTRY-A EUROPEAN JOURNAL

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(2016)   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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(2016)   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

(2015) Andrew J. Medford et al.   CATALYSIS LETTERS

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(2015)   ChemSusChem

Vacancy formation energies in metals: A comparison of MetaGGA with LDA and GGA exchange–correlation functionals

(2015) Bharat Medasani et al.   COMPUTATIONAL MATERIALS SCIENCE

A Linear Response DFT+U Study of Trends in the Oxygen Evolution Activity of Transition Metal Rutile Dioxides

(2015) Zhongnan Xu et al.   Journal of Physical Chemistry C

Trade-Off between Accuracy and Universality in Linear Energy Relations for Alcohol Dehydrogenation on Transition Metals

(2015) Jérémie Zaffran et al.   Journal of Physical Chemistry C

CO2 Electrochemical Reduction to Methane and Methanol on Copper-Based Alloys: Theoretical Insight

(2015) Pussana Hirunsit et al.   Journal of Physical Chemistry C

Catalysts and Reaction Pathways for the Electrochemical Reduction of Carbon Dioxide

(2015) Ruud Kortlever et al.   Journal of Physical Chemistry Letters

Machine-Learning-Augmented Chemisorption Model for CO2 Electroreduction Catalyst Screening

(2015) Xianfeng Ma et al.   Journal of Physical Chemistry Letters

Chemical looping of metal nitride catalysts: low-pressure ammonia synthesis for energy storage

(2015) R. Michalsky et al.   Chemical Science

Understanding Polyol Decomposition on Bimetallic Pt–Mo Catalysts—A DFT Study of Glycerol

(2015) Bin Liu et al.   ACS Catalysis

Facet Dependence of CO2 Reduction Paths on Cu Electrodes

(2015) Wenjia Luo et al.   ACS Catalysis

Rational design of metal nitride redox materials for solar-driven ammonia synthesis

(2015) R. Michalsky et al.   Interface Focus

New design paradigm for heterogeneous catalysts

(2015) Aleksandra Vojvodic et al.   National Science Review

Challenges in reduction of dinitrogen by proton and electron transfer

(2014) Cornelis J. M. van der Ham et al.   CHEMICAL SOCIETY REVIEWS

Reaction mechanisms of CO2 electrochemical reduction on Cu(111) determined with density functional theory

(2014) Xiaowa Nie et al.   JOURNAL OF CATALYSIS

Active and Selective Conversion of CO2 to CO on Ultrathin Au Nanowires

(2014) Wenlei Zhu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Exceptional Size-Dependent Activity Enhancement in the Electroreduction of CO2 over Au Nanoparticles

(2014) Hemma Mistry et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

First-principles reaction site model for coverage-sensitive surface reactions: Pt(111)–O temperature programmed desorption

(2014) J.M. Bray et al.   SURFACE SCIENCE

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

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

Electroreduction of Methanediol on Copper

(2013) Heine A. Hansen et al.   CATALYSIS LETTERS

Oxygen Defects and Surface Chemistry of Ceria: Quantum Chemical Studies Compared to Experiment

(2013) Joachim Paier et al.   CHEMICAL REVIEWS

Electrochemistry for biofuel generation: production of furans by electrocatalytic hydrogenation of furfurals

(2013) Peter Nilges et al.   Energy & Environmental Science

Review of electrochemical ammonia production technologies and materials

(2013) S. Giddey et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Brønsted–Evans–Polanyi Relationship for Transition Metal Carbide and Transition Metal Oxide Surfaces

(2013) Francesc Viñes et al.   Journal of Physical Chemistry C

Electroreduction of Carbon Dioxide to Methane on Copper, Copper–Silver, and Copper–Gold Catalysts: A DFT Study

(2013) Pussana Hirunsit   Journal of Physical Chemistry C

Monodisperse Au Nanoparticles for Selective Electrocatalytic Reduction of CO2 to CO

(2013) Wenlei Zhu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A density functional theory analysis of trends in glycerol decomposition on close-packed transition metal surfaces

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

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

Coverage-Dependent Adsorption at a Low Symmetry Surface: DFT and Statistical Analysis of Oxygen Chemistry on Kinked Pt(321)

(2013) J. M. Bray et al.   TOPICS IN CATALYSIS

Atomic and Molecular Adsorption on Re(0001)

(2013) Konstanze Hahn et al.   TOPICS IN CATALYSIS

Review of Pt-Based Bimetallic Catalysis: From Model Surfaces to Supported Catalysts

(2012) Weiting Yu et al.   CHEMICAL REVIEWS

Synthesis of Pt–Pd Core–Shell Nanostructures by Atomic Layer Deposition: Application in Propane Oxidative Dehydrogenation to Propylene

(2012) Yu Lei et al.   CHEMISTRY OF MATERIALS

Solar thermochemical production of ammonia from water, air and sunlight: Thermodynamic and economic analyses

(2012) Ronald Michalsky et al.   ENERGY

Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory

(2012) Jiří Klimeš et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Aqueous CO2 Reduction at Very Low Overpotential on Oxide-Derived Au Nanoparticles

(2012) Yihong Chen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Experimental and Computational Investigation of Au25 Clusters and CO2: A Unique Interaction and Enhanced Electrocatalytic Activity

(2012) Douglas R. Kauffman et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A molecular perspective of water at metal interfaces

(2012) Javier Carrasco et al.   NATURE MATERIALS

High-dimensional neural network potentials for metal surfaces: A prototype study for copper

(2012) Nongnuch Artrith et al.   PHYSICAL REVIEW B

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

(2012) Jess Wellendorff et al.   PHYSICAL REVIEW B

Atomic and molecular adsorption on Pd(111)

(2012) Jeffrey A. Herron et al.   SURFACE SCIENCE

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

Hydrodeoxygenation of Furfural Over Supported Metal Catalysts: A Comparative Study of Cu, Pd and Ni

(2011) Surapas Sitthisa et al.   CATALYSIS LETTERS

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

(2011) Glenn Jones et al.   CHEMICAL ENGINEERING SCIENCE

Adsorption of small molecules on gold single crystal surfaces

(2011) Sónia A. C. Carabineiro et al.   GOLD BULLETIN

Microkinetic analysis and mechanism of the water gas shift reaction over copper catalysts

(2011) Rostam J. Madon et al.   JOURNAL OF CATALYSIS

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

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

Choice of U for DFT+U Calculations for Titanium Oxides

(2011) Zhenpeng Hu et al.   Journal of Physical Chemistry C

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

Solid-state electrochemical synthesis of ammonia: a review

(2011) Ibrahim A. Amar et al.   JOURNAL OF SOLID STATE ELECTROCHEMISTRY

Potential Energy Surfaces for Oxygen Adsorption, Dissociation, and Diffusion at the Pt(321) Surface

(2011) J. M. Bray et al.   LANGMUIR

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

Self-consistent meta-generalized gradient approximation within the projector-augmented-wave method

(2011) Jianwei Sun et al.   PHYSICAL REVIEW B

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

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme 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

Reaction Kinetics of Ethylene Glycol Reforming over Platinum in the Vapor versus Aqueous Phases

(2010) Shampa Kandoi 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

A Bifunctional Nonprecious Metal Catalyst for Oxygen Reduction and Water Oxidation

(2010) Yelena Gorlin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A molybdenum complex bearing PNP-type pincer ligands leads to the catalytic reduction of dinitrogen into ammonia

(2010) Kazuya Arashiba et al.   Nature Chemistry

Lattice-strain control of the activity in dealloyed core–shell fuel cell catalysts

(2010) Peter Strasser et al.   Nature Chemistry

Adsorption of water monomer and clusters on platinum(111) terrace and related steps and kinks

(2010) Líney Árnadóttir et al.   SURFACE SCIENCE

New insight on the nature of catalytically active gold sites: Quantitative CO chemisorption data and analysis of FTIR spectra of adsorbed CO and of isotopic mixtures

(2009) Anna Chiorino et al.   JOURNAL OF CATALYSIS

Combinatorial Density Functional Theory-Based Screening of Surface Alloys for the Oxygen Reduction Reaction

(2009) Jeff Greeley et al.   Journal of Physical Chemistry C

A Density Functional Theory + U Study of Oxygen Vacancy Formation at the (110), (100), (101), and (001) Surfaces of Rutile TiO2

(2009) Benjamin J. Morgan et al.   Journal of Physical Chemistry C

Reduced and n-Type Doped TiO2: Nature of Ti3+ Species

(2009) Cristiana Di Valentin et al.   Journal of Physical Chemistry C

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Chemical accuracy for the van der Waals density functional

(2009) Jiří Klimeš et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

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

Surface energies, work functions, and surface relaxations of low-index metallic surfaces from first principles

(2009) Nicholas E. Singh-Miller et al.   PHYSICAL REVIEW B

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Oxide nitrides: From oxides to solids with mobile nitrogen ions

(2009) Martin Lerch et al.   PROGRESS IN SOLID STATE CHEMISTRY

Rate Control and Reaction Engineering

(2009) J. K. Norskov et al.   SCIENCE

Electrocatalytic synthesis of ammonia from steam and nitrogen at atmospheric pressure

(2009) A. Skodra et al.   SOLID STATE IONICS

Electro-oxidation of ethanol and acetaldehyde on platinum single-crystal electrodes

(2008) Stanley C. S. Lai et al.   FARADAY DISCUSSIONS

Production of AlN by Carbothermal and Methanothermal Reduction of Al2O3in a N2Flow Using Concentrated Thermal Radiation

(2008) M. E. Gálvez et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

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

(2008) G JONES et al.   JOURNAL OF CATALYSIS

Thermodynamics and kinetics of oxygen-induced segregation of 3d metals in Pt–3d–Pt(111) and Pt–3d–Pt(100) bimetallic structures

(2008) Carl A. Menning et al.   JOURNAL OF CHEMICAL PHYSICS

Thermodynamics of Environment-Dependent Oxygen Chemisorption on Pt(111)

(2008) Rachel B. Getman et al.   Journal of Physical Chemistry C

Mechanism of the Water Gas Shift Reaction on Pt:  First Principles, Experiments, and Microkinetic Modeling

(2008) Lars C. Grabow 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

Ru–Pt core–shell nanoparticles for preferential oxidation of carbon monoxide in hydrogen

(2008) Selim Alayoglu et al.   NATURE MATERIALS

Voltammetric surface dealloying of Pt bimetallic nanoparticles: an experimental and DFT computational analysis

(2008) Peter Strasser et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Alloy surface segregation in reactive environments: First-principles atomistic thermodynamics study ofAg3Pd(111)in oxygen atmospheres

(2008) John R. Kitchin et al.   PHYSICAL REVIEW B

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

(2008) John P. Perdew et al.   PHYSICAL REVIEW LETTERS

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE

Monolayer bimetallic surfaces: Experimental and theoretical studies of trends in electronic and chemical properties

(2008) Jingguang G. Chen et al.   SURFACE SCIENCE REPORTS