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

Molecular-level understanding of WGS and reverse WGS reactions on Rh through hierarchical multiscale approach

(2012) Matteo Maestri et al.   CHEMICAL ENGINEERING SCIENCE

A DFT Study of the Structures of Aux Clusters on a CeO2(111) Surface

(2012) Bo-Tao Teng et al.   CHEMPHYSCHEM

A DFT+U study of acetylene selective hydrogenation on oxygen defective anatase (101) and rutile (110) TiO2 supported Pd4 cluster

(2012) Jie Yang et al.   JOURNAL OF CHEMICAL PHYSICS

Density-Functional Theory with Screened van der Waals Interactions for the Modeling of Hybrid Inorganic-Organic Systems

(2012) Victor G. Ruiz et al.   PHYSICAL REVIEW LETTERS

Optimal Water Coverage on Alumina: A Key to Generate Lewis Acid-Base Pairs that are Reactive Towards the CH Bond Activation of Methane

(2011) Raphael Wischert et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

A periodic DFT study on binding of Pd, Pt and Au on the anatase TiO2 (001) surface and adsorption of CO on the TiO2 surface-supported Pd, Pt and Au

(2011) Raina Wanbayor et al.   APPLIED SURFACE SCIENCE

An understanding of chemoselective hydrogenation on crotonaldehyde over Pt(111) in the free energy landscape: The microkinetics study based on first-principles calculations

(2011) Xiao-Ming Cao et al.   CATALYSIS TODAY

Using DFT in Search for Support Effects During Methanol Oxidation on Supported Molybdenum Oxides

(2011) Tim Fievez et al.   CHEMPHYSCHEM

The Rate-Determining Step is Dead. Long Live the Rate-Determining State!

(2011) Sebastian Kozuch et al.   CHEMPHYSCHEM

Ethylene conversion to ethylidyne on Pd(111) and Pt(111): A first-principles-based kinetic Monte Carlo study

(2011) Hristiyan A. Aleksandrov et al.   JOURNAL OF CATALYSIS

An integrated approach to Deacon chemistry on RuO2-based catalysts

(2011) Detre Teschner et al.   JOURNAL OF CATALYSIS

Performance, structure, and mechanism of CeO2 in HCl oxidation to Cl2

(2011) Amol P. Amrute et al.   JOURNAL OF CATALYSIS

Adlayer inhomogeneity without lateral interactions: Rationalizing correlation effects in CO oxidation at RuO2(110) with first-principles kinetic Monte Carlo

(2011) Sebastian Matera et al.   JOURNAL OF CHEMICAL PHYSICS

Normal Mode Analysis in Zeolites: Toward an Efficient Calculation of Adsorption Entropies

(2011) Bart A. De Moor et al.   Journal of Chemical Theory and Computation

Reactivity of Transition Metals (Pd, Pt, Cu, Ag, Au) toward Molecular Hydrogen Dissociation: Extended Surfaces versus Particles Supported on TiC(001) or Small Is Not Always Better and Large Is Not Always Bad

(2011) Tatiana Gomez et al.   Journal of Physical Chemistry C

Theoretical Study of the Adsorption of the Butanol Isomers in H-ZSM-5

(2011) Cuong M. Nguyen et al.   Journal of Physical Chemistry C

Van der Waals Interactions Between Organic Adsorbates and at Organic/Inorganic Interfaces

(2011) Alexandre Tkatchenko et al.   MRS BULLETIN

Anomalous Scaling in Heteroepitaxial Island Dynamics on Ag(100)

(2011) Christopher Zaum et al.   PHYSICAL REVIEW LETTERS

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

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

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

Computational Investigation of the Thermochemistry and Kinetics of Steam Methane Reforming Over a Multi-Faceted Nickel Catalyst

(2011) D. Wayne Blaylock et al.   TOPICS IN CATALYSIS

Structure sensitivity of the Fischer–Tropsch reaction; molecular kinetics simulations

(2011) Rutger A. van Santen et al.   Catalysis Science & Technology

Semiempirical Rate Constants for Complex Chemical Kinetics: First-Principles Assessment and Rational Refinement

(2010) Matteo Maestri et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

TAP study on the active oxygen species in the total oxidation of propane over a CuO–CeO2/γ-Al2O3 catalyst

(2010) V. Balcaen et al.   CATALYSIS TODAY

The Role of Surface Oxides in NOx Storage Reduction Catalysts

(2010) Jelena Jelic et al.   ChemCatChem

H2-Induced Reconstruction of Supported Pt Clusters: Metal-Support Interaction versus Surface Hydride

(2010) Christophe Mager-Maury et al.   ChemCatChem

Modulation of catalyst particle structure upon support hydroxylation: Ab initio insights into Pd13 and Pt13/γ-Al2O3

(2010) Chao Hao Hu et al.   JOURNAL OF CATALYSIS

Adaptive kinetic Monte Carlo simulation of methanol decomposition on Cu(100)

(2010) Lijun Xu et al.   JOURNAL OF CHEMICAL PHYSICS

Adsorption of small aromatic molecules on the (111) surfaces of noble metals: A density functional theory study with semiempirical corrections for dispersion effects

(2010) Katrin Tonigold et al.   JOURNAL OF CHEMICAL PHYSICS

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

Theoretical Study of the Effect of (001) TiO2 Anatase Support on V2O5

(2010) Konstantinos Alexopoulos et al.   Journal of Physical Chemistry C

Adsorption of C2−C8 n-Alkanes in Zeolites

(2010) Bart A. De Moor 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

Accurate surface and adsorption energies from many-body perturbation theory

(2010) L. Schimka et al.   NATURE MATERIALS

Theoretical study of the adsorption of C1–C4 primary alcohols in H-ZSM-5

(2010) Cuong M. Nguyen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Transport limitations and bistability forin situCO oxidation atRuO2(110): First-principles based multiscale modeling

(2010) Sebastian Matera et al.   PHYSICAL REVIEW B

Structure and Energetics of Azobenzene on Ag(111): Benchmarking Semiempirical Dispersion Correction Approaches

(2010) G. Mercurio et al.   PHYSICAL REVIEW LETTERS

A density functional theory study of the ‘mythic’ Lindlar hydrogenation catalyst

(2010) M. García-Mota et al.   THEORETICAL CHEMISTRY ACCOUNTS

DFT Versus the “Real World” (or, Waiting for Godft)

(2010) Peter J. Feibelman   TOPICS IN CATALYSIS

Major Successes of Theory-and-Experiment-Combined Studies in Surface Chemistry and Heterogeneous Catalysis

(2010) Gabor A. Somorjai et al.   TOPICS IN CATALYSIS

First-Principles Approach to Heat and Mass Transfer Effects in Model Catalyst Studies

(2009) Sebastian Matera et al.   CATALYSIS LETTERS

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

Hydrogenation of acetylene–ethylene mixtures over Pd and Pd–Ag alloys: First-principles-based kinetic Monte Carlo simulations

(2009) Donghai Mei et al.   JOURNAL OF CATALYSIS

General trend for adsorbate-induced segregation of subsurface metal atoms in bimetallic surfaces

(2009) Carl A. Menning et al.   JOURNAL OF CHEMICAL PHYSICS

Computational Investigation of Thermochemistry and Kinetics of Steam Methane Reforming on Ni(111) under Realistic Conditions

(2009) D. Wayne Blaylock et al.   Journal of Physical Chemistry C

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

Hydrogen-related defects and the role of metal additives in the kinetics of complex hydrides: A first-principles study

(2009) Khang Hoang et al.   PHYSICAL REVIEW B

Exploring the random phase approximation: Application to CO adsorbed on Cu(111)

(2009) Xinguo Ren et al.   PHYSICAL REVIEW B

Azobenzene at coinage metal surfaces: Role of dispersive van der Waals interactions

(2009) Erik R. McNellis 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

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

(2009) Hakim Meskine et al.   SURFACE SCIENCE

Complementary Structure Sensitive and Insensitive Catalytic Relationships

(2008) Rutger A. Van Santen   ACCOUNTS OF CHEMICAL RESEARCH

The nature of the active site in heterogeneous metal catalysis

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

Steam and dry reforming of methane on Rh: Microkinetic analysis and hierarchy of kinetic models

(2008) M MAESTRI et al.   JOURNAL OF CATALYSIS

Application of semiempirical long-range dispersion corrections to periodic systems in density functional theory

(2008) Torsten Kerber et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Bulk and surface analysis of Hägg Fe carbide (Fe5C2): a density functional theory study

(2008) P J Steynberg et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

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

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

The shortcomings of semi-local and hybrid functionals: what we can learn from surface science studies

(2008) A Stroppa et al.   NEW JOURNAL OF 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

CO oxidation on Pd(100) at technologically relevant pressure conditions: First-principles kinetic Monte Carlo study

(2008) Jutta Rogal et al.   PHYSICAL REVIEW B

Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction

(2008) Paula Mori-Sánchez et al.   PHYSICAL REVIEW LETTERS

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE

Challenges in Modeling Materials Properties Without Experimental Input

(2008) E. A. Carter   SCIENCE

Surface segregation in ternary Pt–Pd–Rh alloys studied with Monte Carlo simulations and the modified embedded atom method

(2008) J. Luyten et al.   SURFACE SCIENCE

Surface segregation in bimetallic Pt3M (M=Fe, Co, Ni) alloys with adsorbed oxygen

(2008) Yuguang Ma et al.   SURFACE SCIENCE