Density functional theory simulations of complex catalytic materials in reactive environments: beyond the ideal surface at low coverage

Challenges on molecular aspects of dealumination and desilication of zeolites

(2014) Marius-Christian Silaghi et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Pressure-Dependent Effect of Hydrogen Adsorption on Structural and Electronic Properties of Pt/γ-Al2O3Nanoparticles

(2013) Hemma Mistry et al.   ChemCatChem

Quantification of Brønsted Acid Sites of Grafted Amorphous Silica-Alumina Compounds and their Turnover Frequency inm-Xylene Isomerization

(2013) Maxime Caillot et al.   ChemCatChem

Reactivity of Surface Species in Heterogeneous Catalysts Probed by In Situ X-ray Absorption Techniques

(2013) Silvia Bordiga et al.   CHEMICAL REVIEWS

Multiscale Modeling of Barium Sulfate Formation from BaO

(2013) Nikola Rankovic et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

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

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

From γ-alumina to supported platinum nanoclusters in reforming conditions: 10years of DFT modeling and beyond

(2013) Pascal Raybaud et al.   JOURNAL OF CATALYSIS

Operando Effects on the Structure and Dynamics of PtnSnm/γ-Al2O3 from Ab Initio Molecular Dynamics and X-ray Absorption Spectra

(2013) Fernando D. Vila et al.   Journal of Physical Chemistry C

Éditorial

(2013) Claude Mirodatos   Oil & Gas Science and Technology-Revue d IFP Energies nouvelles

Sulfur Deactivation of NOxStorage Catalysts: A Multiscale Modeling Approach

(2013) N. Rankovic et al.   Oil & Gas Science and Technology-Revue d IFP Energies nouvelles

Predicting adsorption on metals: simple yet effective descriptors for surface catalysis

(2013) Erik-Jan Ras et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Influence of Adsorbates on the Electronic Structure, Bond Strain, and Thermal Properties of an Alumina-Supported Pt Catalyst

(2012) Matthew W. Small et al.   ACS Nano

Multiscale modeling for emergent behavior, complexity, and combinatorial explosion

(2012) Dionisios G. Vlachos   AICHE JOURNAL

The Catalyst Genome

(2012) Jens K. Nørskov et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Role of oxygen vacancies in the basicity of ZnO: From the model methylbutynol conversion to the ethanol transformation application

(2012) Charlotte Drouilly et al.   APPLIED CATALYSIS A-GENERAL

How to Control the Selectivity of Palladium-based Catalysts in Hydrogenation Reactions: The Role of Subsurface Chemistry

(2012) Marc Armbrüster et al.   ChemCatChem

Catalytic Hydrocracking-Mechanisms and Versatility of the Process

(2012) Jens Weitkamp   ChemCatChem

CO adsorption on amorphous silica–alumina: electrostatic or Brønsted acidity probe?

(2012) Fabien Leydier et al.   CHEMICAL COMMUNICATIONS

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

(2012) Matteo Maestri et al.   CHEMICAL ENGINEERING SCIENCE

Probing Liquid/Solid Interfaces at the Molecular Level

(2012) Francisco Zaera   CHEMICAL REVIEWS

Effect of Indium Doping of γ-Alumina on the Stabilization of PtSn Alloyed Clusters Prepared by Surface Organostannic Chemistry

(2012) Ali Nazir Jahel et al.   Journal of Physical Chemistry C

Acidity Characterization of Amorphous Silica–Alumina

(2012) Emiel J.M. Hensen et al.   Journal of Physical Chemistry C

Heterogeneities of individual catalyst particles in space and time as monitored by spectroscopy

(2012) Inge L. C. Buurmans et al.   Nature Chemistry

A molecular perspective of water at metal interfaces

(2012) Javier Carrasco et al.   NATURE MATERIALS

Comment on “Electronic properties and charge transfer phenomena in Pt nanoparticles on γ-Al2O3: size, shape, support, and adsorbate effects” by F. Behafarid et al., Phys. Chem. Chem. Phys., 2012, 14, 11766–11779

(2012) P. Raybaud et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electronic properties and charge transfer phenomena in Pt nanoparticles on γ-Al2O3: size, shape, support, and adsorbate effects

(2012) F. Behafarid et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The Active Site of Methanol Synthesis over Cu/ZnO/Al2O3 Industrial Catalysts

(2012) M. Behrens et al.   SCIENCE

Platinum Nanoclusters Stabilized on γ-Alumina by Chlorine Used As a Capping Surface Ligand: A Density Functional Theory Study

(2012) C. Mager-Maury et al.   ACS Catalysis

State-of-the-art and challenges in theoretical simulations of heterogeneous catalysis at the microscopic level

(2012) Núria López et al.   Catalysis Science & Technology

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

Behavior of Pt Atoms on Oxide Supports During Reduction Treatments at Elevated Temperatures, Characterized by Aberration Corrected Stem Imaging

(2011) Steven A. Bradley et al.   CATALYSIS LETTERS

A review of multiscale modeling of metal-catalyzed reactions: Mechanism development for complexity and emergent behavior

(2011) M. Salciccioli et al.   CHEMICAL ENGINEERING SCIENCE

Catalytic NOxAbatement Systems for Mobile Sources: From Three-Way to Lean Burn after-Treatment Technologies

(2011) Pascal Granger et al.   CHEMICAL REVIEWS

A multiscale theoretical methodology for the calculation of electrochemical observables from ab initio data: Application to the oxygen reduction reaction in a Pt(111)-based polymer electrolyte membrane fuel cell

(2011) Rodrigo Ferreira de Morais et al.   ELECTROCHIMICA ACTA

Brønsted acidity of amorphous silica–alumina: The molecular rules of proton transfer

(2011) Fabien Leydier et al.   JOURNAL OF CATALYSIS

Thermodynamic Stability of Buta-1,3-diene and But-1-ene on Pd(111) and (100) Surfaces under H2 Pressure: A DFT Study

(2011) Céline Chizallet et al.   Journal of Physical Chemistry C

Nature of adhesion of condensed organic films on platinum by first-principles simulations

(2011) Slimane Laref et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2010) Christophe Mager-Maury et al.   ChemCatChem

Brønsted acid sites of zeolitic strength in amorphous silica-alumina

(2010) Dilip G. Poduval et al.   CHEMICAL COMMUNICATIONS

Model Studies in Heterogeneous Catalysis

(2010) H.-J. Freund   CHEMISTRY-A EUROPEAN JOURNAL

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

DRIFTS/MS Studies during Chemical Transients and SSITKA of the CO/H2 Reaction over Co-MgO Catalysts

(2010) Julien Schweicher et al.   Journal of Physical Chemistry C

Catalysis of Transesterification by a Nonfunctionalized Metal−Organic Framework: Acido-Basicity at the External Surface of ZIF-8 Probed by FTIR andab InitioCalculations

(2010) Céline Chizallet et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Utilizing high performance computing for chemistry: parallel computational chemistry

(2010) Wibe A. de Jong et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electronic structure of alumina-supported monometallic Pt and bimetallic PtSn catalysts under hydrogen and carbon monoxide environment

(2010) Jagdeep Singh et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Large heterogeneity of Brønsted acid sites in ASA and USY zeolites: evidencing a third acidic component

(2010) Olivier Cairon   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Reactivity of the Gold/Water Interface During Selective Oxidation Catalysis

(2010) B. N. Zope et al.   SCIENCE

Integrated Catalytic Conversion of  -Valerolactone to Liquid Alkenes for Transportation Fuels

(2010) J. Q. Bond et al.   SCIENCE

Pseudo-Bridging Silanols as Versatile Brønsted Acid Sites of Amorphous Aluminosilicate Surfaces

(2009) Céline Chizallet et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Chemical Imaging of Spatial Heterogeneities in Catalytic Solids at Different Length and Time Scales

(2009) Bert M. Weckhuysen   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Direct Aerosol Synthesis of Large-Pore Amorphous Mesostructured Aluminosilicates with Superior Acid-Catalytic Properties

(2009) Stéphanie Pega et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

(2009) Sebastian Matera et al.   CATALYSIS LETTERS

Fischer–Tropsch catalysis: The basis for an emerging industry with origins in the early 20th Century

(2009) John L. Casci et al.   CATALYSIS TODAY

NOxStorage−Reduction Catalysis: From Mechanism and Materials Properties to Storage−Reduction Performance

(2009) Sounak Roy et al.   CHEMICAL REVIEWS

Electron Tomography for Heterogeneous Catalysts and Related Nanostructured Materials

(2009) Heiner Friedrich et al.   CHEMICAL REVIEWS

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

Acidity of Amorphous Silica–Alumina: From Coordination Promotion of Lewis Sites to Proton Transfer

(2009) Céline Chizallet et al.   CHEMPHYSCHEM

Dynamics of Hydrogen Spillover on Pt/γ-Al2O3 Catalyst Surface: A Quantum Chemical Molecular Dynamics Study

(2009) Farouq Ahmed et al.   Journal of Physical Chemistry C

Platinum Group Metal Adsorption on Clean and Hydroxylated Corundum Surfaces

(2009) Ludovic G. V. Briquet et al.   Journal of Physical Chemistry C

The Emergence of Nonbulk Properties in Supported Metal Clusters: Negative Thermal Expansion and Atomic Disorder in Pt Nanoclusters Supported on γ-Al2O3

(2009) Sergio I. Sanchez et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Advancing the Frontiers in Nanocatalysis, Biointerfaces, and Renewable Energy Conversion by Innovations of Surface Techniques

(2009) Gabor A. Somorjai et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Towards the computational design of solid catalysts

(2009) J. K. Nørskov et al.   Nature Chemistry

Subnanometre platinum clusters as highly active and selective catalysts for the oxidative dehydrogenation of propane

(2009) Stefan Vajda et al.   NATURE MATERIALS

Fischer-Tropsch Waxes UpgradingviaHydrocracking and Selective Hydroisomerization

(2009) C. Bouchy et al.   Oil & Gas Science and Technology-Revue d IFP Energies nouvelles

Structural, energetic, and electronic trends in low-dimensional late-transition-metal systems

(2009) C. H. Hu et al.   PHYSICAL REVIEW B

Coordinatively Unsaturated Al3+ Centers as Binding Sites for Active Catalyst Phases of Platinum on  -Al2O3

(2009) J. H. Kwak et al.   SCIENCE

Adsorption and diffusion of a single Pt atom on γ-Al2O3 surfaces

(2009) N. Aaron Deskins et al.   SURFACE SCIENCE

Insights into the Geometry, Stability and Vibrational Properties of OH Groups on γ-Al2O3, TiO2-Anatase and MgO from DFT Calculations

(2009) C. Chizallet et al.   TOPICS IN CATALYSIS

Complementary Structure Sensitive and Insensitive Catalytic Relationships

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

Bridging the Gap between Surface Science and Industrial Catalysis

(2008) Frederic C. Meunier   ACS Nano

Reactions at Surfaces: From Atoms to Complexity (Nobel Lecture)

(2008) Gerhard Ertl   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Understanding Palladium Hydrogenation Catalysts: When the Nature of the Reactive Molecule Controls the Nature of the Catalyst Active Phase

(2008) Detre Teschner et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Ab Initio Study of the Hydroxylated Surface of Amorphous Silica: A Representative Model

(2008) Frederik Tielens et al.   CHEMISTRY OF MATERIALS

Comparison of the Adsorption of Ni, Pd, and Pt on the (0001) Surface of α-Alumina

(2008) Ludovic G. V. Briquet et al.   Journal of Physical Chemistry C

Stability of Hydroxylated (1̄11) and (1̄01) Surfaces of Monoclinic Zirconia:  A Combined Study by DFT and Infrared Spectroscopy

(2008) Satu T. Korhonen et al.   Journal of Physical Chemistry C

Atomic Scale Insights on Chlorinated γ-Alumina Surfaces

(2008) Mathieu Digne et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

How a century of ammonia synthesis changed the world

(2008) Jan Willem Erisman et al.   Nature Geoscience

Dynamic structure in supported Pt nanoclusters: Real-time density functional theory and x-ray spectroscopy simulations

(2008) F. Vila et al.   PHYSICAL REVIEW B

The Roles of Subsurface Carbon and Hydrogen in Palladium-Catalyzed Alkyne Hydrogenation

(2008) D. Teschner et al.   SCIENCE

Surface termination effects on metal atom adsorption on α-alumina

(2008) Li Xiao et al.   SURFACE SCIENCE

Adsorbate induced reconstruction of cobalt surfaces

(2007) I.M. Ciobîcă et al.   SURFACE SCIENCE