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Competition between ordered morphologies of functionalized silver nanoparticles elucidated by a joint experimental and multiscale theoretical study
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Structure Sensitivity, Magnetization, and Topological Analysis in DFT Models of Ni Nanoparticles and Surfaces Functionalized by Adsorbed Trimethylphosphine
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Theoretical study of structure sensitivity on ceria‐supported single platinum atoms and its influence on carbon monoxide adsorption
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The Role of Oxidizing Conditions in the Dispersion of Supported Platinum Nanoparticles Explored by Ab Initio Modeling
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Morphological Sensitivity of Silver Nanoparticles to Environment
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Ab Initio Surface Models of Ruthenium Lithium Amide Catalytic Interfaces
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Article dans une revue
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Influence of air exposure on structural isomers of silver nanoparticles
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Identifying the Structure of Supported Metal Catalysts Using Vibrational Fingerprints from Ab Initio Nanoscale Models
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Structural, Ordering and Magnetic Properties of PtNi Nanoalloys Explored by Density Functional Theory and Stability Descriptors
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Article dans une revue
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Cu segregation in Au–Cu nanoparticles exposed to hydrogen atmospheric pressure: how is fcc symmetry maintained?
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Article dans une revue
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Coordination of Ethylamine on Small Silver Clusters: Structural and Topological (ELF, QTAIM) Analyses
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Article dans une revue
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Article dans une revue
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Revealing Size Dependent Structural Transitions in Supported Gold Nanoparticles in Hydrogen at Atmospheric Pressure
Abdallah Nassereddine
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Article dans une revue
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Importance of Defective and Nonsymmetric Structures in Silver Nanoparticles
David Loffreda
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Article dans une revue
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Monte Carlo simulation of free radical production under keV photon irradiation of gold nanoparticle aqueous solution. Part II: Local primary chemical boost
Floriane Poignant
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Article dans une revue
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Structure-sensitive scaling relations among carbon-containing species and their possible impact on CO2 electroreduction
Manuel J Kolb
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Article dans une revue
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Low-energy electron transport in gold: mesoscopic potential calculation and its impact on electron emission yields
Ricardo Ramos
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Monte Carlo simulation of free radical production under keV photon irradiation of gold nanoparticle aqueous solution. Part I: Global primary chemical boost
Floriane Poignant
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Article dans une revue
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Catalytic activation of a non-noble intermetallic surface through nanostructuration under hydrogenation conditions revealed by atomistic thermodynamics
Émilie Gaudry
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Article dans une revue
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Effect of the Ligand Binding Strength on the Morphology of Functionalized Gold Nanoparticles
Chen-Hui Chan
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Article dans une revue
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Catalytic consequences of ultrafine Pt clusters supported on SrTiO3 for photocatalytic overall water splitting
Muhammad Iqbal Qureshi
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A Water Solvation Shell Can Transform Gold Metastable Nanoparticles in the Fluxional Regime
Chen-Hui Chan
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Article dans une revue
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Support Effects Examined by a Comparative Theoretical Study of Au, Cu and CuAu Nanoclusters on Rutile and Anatase Surfaces
Marwa Dhifallah
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Article dans une revue
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Affordable Estimation of Solvation Contributions to the Adsorption Energies of Oxygenates on Metal Nanoparticles
Federico Calle-Vallejo
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Article dans une revue
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Diffusion Kinetics of Gold and Copper Atoms on Pristine and Reduced Rutile TiO 2 (110) Surfaces
Mathilde Iachella
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Article dans une revue
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Why conclusions from platinum model surfaces do not necessarily lead to enhanced nanoparticle catalysts for the oxygen reduction reaction
Federico Calle-Vallejo
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Performance and degradation of Proton Exchange Membrane Fuel Cells: State of the art in modeling from atomistic to system scale
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Promoter effect of hydration on the nucleation of nanoparticles: direct observation for gold and copper on rutile TiO 2 (110)
Mathilde Iachella
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Article dans une revue
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Metal–support interaction effects on chemo–regioselectivity: Hydrogenation of crotonaldehyde on Pt 13 /CeO 2 (1 1 1)
Françoise Delbecq
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Article dans une revue
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Capturing Solvation Effects at a Liquid/Nanoparticle Interface by Ab Initio Molecular Dynamics: Pt 201 Immersed in Water
Rodrigo Ferreira de Morais
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Article dans une revue
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How Does the Surface Structure of Pt–Ni Alloys Control Water and Hydrogen Peroxide Formation?
Rodrigo Ferreira de Morais
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Article dans une revue
hal-01889536
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Interplay between Reaction Mechanism and Hydroxyl Species for Water Formation on Pt(111)
Rodrigo Ferreira de Morais
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Article dans une revue
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Introducing structural sensitivity into adsorption–energy scaling relations by means of coordination numbers
Federico Calle-Vallejo
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Article dans une revue
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Coverage-dependent thermodynamic analysis of the formation of water and hydrogen peroxide on a platinum model catalyst
Rodrigo Ferreira de Morais
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Article dans une revue
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Finding optimal surface sites on heterogeneous catalysts by counting nearest neighbors
F. Calle-Vallejo
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How Surface Hydroxyls Enhance MgO Reactivity in Basic Catalysis: The Case of Methylbutynol Conversion
Petitjean Hugo
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hal-01121971
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Understanding Adsorption-Induced Effects on Platinum Nanoparticles: An Energy-Decomposition Analysis
Federico Calle-Vallejo
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Article dans une revue
hal-01116791
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Fast Prediction of Adsorption Properties for Platinum Nanocatalysts with Generalized Coordination Numbers
Federico Calle-Vallejo
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Article dans une revue
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Tuning catalytic reactivity on metal surfaces: Insights from DFT
David Loffreda
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Article dans une revue
hal-01116788
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Promoter Effect of Early Stage Grown Surface Oxides: A Near-Ambient-Pressure XPS Study of CO Oxidation on PtSn Bimetallics
Y. Jugnet
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hal-00797944
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Growth of a Pt film on non-reduced ceria: A density functional theory study
David Loffreda
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Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics, 2012, 136 (4), pp.044705-1,10. ⟨10.1063/1.3678864⟩
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hal-01116785
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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
Rodrigo Ferreira de Morais
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Article dans une revue
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hal-01116776
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Mechanistic and spectroscopic identification of initial reaction intermediates for prenal decomposition on a platinum model catalyst
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Article dans une revue
hal-02024042
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Preferential CO oxidation in a large excess of hydrogen on Pt3Sn surfaces
Celine Dupont
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Article dans une revue
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hal-00602750
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Nature of adhesion of condensed organic films on platinum by first-principles simulations
Slimane Laref
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hal-01116782
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Towards a Multiscale Modeling Methodology for the Prediction of the Electro-Activity of PEM Fuel Cell Catalysts
Ferreira Rodrigo
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Article dans une revue
hal-01116681
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Highly selective hydrogenation of butadiene on Pt/Sn alloy elucidated by first-principles calculations
F. Vigné
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Article dans une revue
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hal-01116773
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Mediatory role of tin in the catalytic performance of tailored platinum-tin alloy surfaces for carbon monoxide oxidation
Celine Dupont
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Article dans une revue
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hal-00512083
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Fast Prediction of Selectivity in Heterogeneous Catalysis from Extended Bronsted-Evans-Polanyi Relations: A Theoretical Insight
David Loffreda
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Article dans une revue
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hal-01116680
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Restructuring of the Pt3Sn(111) surfaces induced by atomic and molecular oxygen from first principles
Celine Dupont
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Article dans une revue
hal-00866552
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Adsorption and Vibrations of a,b–unsaturated Aldehydes on pure Pt and Pt-Sn Alloy (111) Surfaces: II. Crotonaldehyde
J. Haubrich
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Journal of Physical Chemistry C, 2009, 113, pp.13947-13967
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hal-00447705
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Adsorption and Vibrations of α,β-Unsaturated Aldehydes on Pt(111) and Pt−Sn Alloy (111) Surfaces. 3. Adsorption Energy vs Adsorption Strength
J. Haubrich
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hal-02024047
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Theoretical elucidation of the selectivity changes for the hydrogenation of unsaturated aldehydes on Pt(111)
Slimane Laref
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Article dans une revue
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hal-01116676
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Adsorption of α,β-Unsaturated Aldehydes on Pt(111) and Pt−Sn Alloys: II. Crotonaldehyde
J. Haubrich
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hal-02024049
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A High Pressure PM-IRRAS Study of CO and O2 Coadsorption and Reactivity on PtSn Alloy Surfaces
Celine Dupont
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hal-00254950
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Adsorption of simple alkenes on Pt(111) and Pt-Sn surface alloys: bond strength vs. heat of adsorption
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hal-00419658
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Adsorption and Vibrations of α,β-Unsaturated Aldehydes on Pure Pt and Pt−Sn Alloy (111) Surfaces I. Prenal
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hal-02024058
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Structure of the Pd8Ni92(110) catalytic surface from first principles
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hal-00180129
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Vibrational Study of CO Chemisorption on the Pt3Sn(111)-(2 x 2) Surface
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Article dans une revue
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hal-00160817
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Chemo−Regioselectivity in Heterogeneous Catalysis: Competitive Routes for CO and CC Hydrogenations from a Theoretical Approach
David Loffreda
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Article dans une revue
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hal-01906212
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Theoretical insight of adsorption thermodynamics of multifunctional molecules on metal surfaces
David Loffreda
Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces, 2006, 600 (10), pp.2103 - 2112. ⟨10.1016/j.susc.2006.02.045⟩
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hal-01906880
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Structural Identification of Conjugated Molecules on Metal Surfaces by Means of Soft Vibrations
David Loffreda
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hal-01906901
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Theoretical evidence of PtSn alloy efficiency for CO oxidation
Celine Dupont
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hal-00101655
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Determination of the crotonaldehyde structures on Pt and PtSn surface alloys from a combined experimental and theoretical study
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hal-00128325
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Formation of a High Coverage (3 × 3) NO Phase on Pd(111) at Elevated Pressures: Interplay between Kinetic and Thermodynamic Accessibility
Emrah Ozensoy
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Article dans une revue
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hal-01906935
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Ethene Epoxidation Selectivity Inhibited by Twisted Oxametallacycle: A DFT Study on Ag Surface-Oxide
Marie-Laure Bocquet
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Journal of the American Chemical Society, 2005, 127 (49), pp.17207 - 17215. ⟨10.1021/ja051397f⟩
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hal-01906919
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Adsorption thermodynamics of acrolein on Pt (111) in realistic temperature and pressure from first-principle calculations
D. Loffreda
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Article dans une revue
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hal-01906931
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Catalytic Hydrogenation of Unsaturated Aldehydes on Pt(111): Understanding the Selectivity from First-Principles Calculations
David Loffreda
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Article dans une revue
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hal-01906916
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Surface restructuring under gas pressure from first principles: A mechanism for CO-induced removal of the Au(110)-(1x2) reconstruction
D. Loffreda
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Article dans une revue
hal-00013114
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Coverage dependent adsorption of acrolein on Pt(111) from a combination of first principle theory and HREELS study
D. Loffreda
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Journal of Physical Chemistry B, 2004, 108, pp.9085-9093
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hal-00007366
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The adsorption of CO on Au(111) at elevated pressures studied by STM, RAIRS and DFT calculations
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hal-00007376
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Charge transfer complexes between tetranitrofluorenone and polyaromatic compounds from gasoil: a combined DFT and experimental study
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hal-01907028
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Breaking the NO bond on Rh, Pd and Pd3Mn alloy (100) surfaces: a quantum chemical comparison of reaction paths
D. Loffreda
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The Journal of Chemical Physics, 2001, 115, pp.8101-8111
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hal-00007111
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Alloying effects on N-O stretching frequency: a density functional theory study of the adsorption of NO on Pd3Mn(100) and (111) surfaces
D. Loffreda
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Journal of Physical Chemistry B, 2001, 105, pp.3027-3033
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hal-00007056
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Pd-Mn silica-supported catalysts. 2. Description of the catalytic sites and surface properties for CO and NO chemisorption
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Journal of Catalysis, 2001, 198, pp.243-255
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How could organic synthesis help the understanding of the problems of deep hydrodesulfurization of gasoils ?
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Comptes rendus de l’Académie des sciences. Série IIc, Chimie, 2000, pp.459-463
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Selective elimination of akyldibenzothiophenes from gas oil by formation of insoluble charge-transfer complexes
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Energy & Fuels, 1999, 13, pp.881-887
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hal-00006833
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Dependence of stretching frequency on surface coverage and adsorbate-adsorbate interactions: a density-functional theory approach of CO on Pd (111)
D. Loffreda
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Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces, 1999, 425, pp.68-80
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hal-00006904
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Vibrational frequency and chemisorption site: a DFT-periodic study of NO on Pd(111) and Rh(111) surfaces
D. Loffreda
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Chemical Physics Letters, 1998, 291, pp.15-23
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hal-00006680
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Molecular and dissociative chemisorption of NO on palladium and rhodium (100) and (111) surfaces: a density-functional periodic study
D. Loffreda
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The Journal of Chemical Physics, 1998, 108, pp.6447-6457
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