David LOFFREDA

Publications

Article dans une revue (83)

Competition between ordered morphologies of functionalized silver nanoparticles elucidated by a joint experimental and multiscale theoretical study David Loffreda,Nathalie Tarrat,Corinne Lacaze-Dufaure,Franck Rabilloud,Katia Fajerwerget al. Nano Today, 2025, 62, pp.102662. ⟨10.1016/j.nantod.2025.102662⟩ Article dans une revue hal-04967280v1
How Morphological Descriptors Capture the Stability Order in Palladium Nanoparticles Emmanuel Ikwa,Mickael Rivallan,Thibaud Nardin,Antoine Hugon,David Loffreda Journal of Physical Chemistry Letters, 2025, 16 (25), pp.6513-6522. ⟨10.1021/acs.jpclett.5c01188⟩ Article dans une revue hal-05246980v1
Effect of Oxidized Tin Interfacial Atoms on Methylcyclohexane Dehydrogenation Catalyzed by γ‐Alumina Supported Platinum Clusters Masoud Shahrokhi,Céline Chizallet,David Loffreda,Pascal Raybaud ChemCatChem, 2025, 17 (1), pp.e202401300. ⟨10.1002/cctc.202401300⟩ Article dans une revue hal-04747228v1
Structure Sensitivity, Magnetization, and Topological Analysis in DFT Models of Ni Nanoparticles and Surfaces Functionalized by Adsorbed Trimethylphosphine Sebastian Godoy-Gutierrez,Anthony Ropp,Karim Azouzi,Julien Pilmé,Sophie Carencoet al. Journal of Physical Chemistry C, 2024, 128 (39), pp.16501-16513. ⟨10.1021/acs.jpcc.4c05040⟩ Article dans une revue hal-04747204v1
Theoretical study of structure sensitivity on ceria‐supported single platinum atoms and its influence on carbon monoxide adsorption Antoine Salichon,Agustin Salcedo,Carine Michel,David Loffreda Journal of Computational Chemistry, 2024, 45 (25), pp.2167-2179. ⟨10.1002/jcc.27393⟩ Article dans une revue hal-04728557v1
The Role of Oxidizing Conditions in the Dispersion of Supported Platinum Nanoparticles Explored by Ab Initio Modeling Agustin Salcedo,Anastassia Alexandrova,David Loffreda,Carine Michel Journal of Physical Chemistry C, 2024, 128 (9), pp.3805-3814. ⟨10.1021/acs.jpcc.4c00355⟩ Article dans une revue hal-04728588v1
Morphological Sensitivity of Silver Nanoparticles to Environment Nathalie Tarrat,David Loffreda Environmental science‎.Nano, 2023, 10 (7), pp.1754-1767. ⟨10.1039/D2EN01129H⟩ Article dans une revue hal-04178560v1
Ab Initio Surface Models of Ruthenium Lithium Amide Catalytic Interfaces Justine Dorival,Jérôme Delmas,David Loffreda Journal of Physical Chemistry C, 2023, 127 (36), pp.17914-17929. ⟨10.1021/acs.jpcc.3c02464⟩ Article dans une revue hal-04245092v1
Influence of air exposure on structural isomers of silver nanoparticles Jerome Vernieres,Nathalie Tarrat,Sean Lethbridge,Erica Watchorn-Rokutan,Thomas Slateret al. Communications Chemistry, 2023, 6 (1), pp.19. ⟨10.1038/s42004-023-00813-9⟩ Article dans une revue hal-04178568v1
Structural, Ordering and Magnetic Properties of PtNi Nanoalloys Explored by Density Functional Theory and Stability Descriptors Juan Esteban Montoya Cardona,Antoine Salichon,Nathalie Tarrat,Emilie Gaudry,David Loffreda Journal of Physical Chemistry C, 2023, 127 (36), pp.18043-18057. ⟨10.1021/acs.jpcc.3c03541⟩ Article dans une revue hal-04245124v1
Identifying the Structure of Supported Metal Catalysts Using Vibrational Fingerprints from Ab Initio Nanoscale Models Agustin Salcedo,Deniz Zengel,Florian Maurer,Maria Casapu,Jan‐dierk Grunwaldtet al. Small, 2023, 19 (34), ⟨10.1002/smll.202300945⟩ Article dans une revue hal-04245070v1
How far the Chemistry of the Self-Assembly Monolayers on Gold Surfaces Affects their Work Function? Léo Bossard-Giannesini,Luis Cardenas,Hervé Cruguel,Aude Demessence,David Loffredaet al. Nanoscale, 2023, ⟨10.1039/d3nr03172a⟩ Article dans une revue hal-04245049v1
Cu segregation in Au–Cu nanoparticles exposed to hydrogen atmospheric pressure: how is fcc symmetry maintained? Q. Wang,A. Nassereddine,D. Loffreda,C. Ricolleau,D. Alloyeauet al. Faraday Discussions, 2022, 242, pp.375-388. ⟨10.1039/D2FD00130F⟩ Article dans une revue hal-03863753v2
Coordination of Ethylamine on Small Silver Clusters: Structural and Topological (ELF, QTAIM) Analyses Corinne Lacaze-Dufaure,Yann Bulteau,Nathalie Tarrat,David Loffreda,Pierre Fauet al. Inorganic Chemistry, 2022, 61 (19), pp.7274-7285. ⟨10.1021/acs.inorgchem.1c03870⟩ Article dans une revue hal-03656554v1
Stability of Pt10Sn3 Clusters Supported on γ−Al2O3 in Oxidizing Environment : a DFT Comparison of Alloying and Size Effects Masoud Shahrokhi,Céline Chizallet,David Loffreda,Pascal Raybaud ChemCatChem, 2022, 14 (23), pp.e202201089. ⟨10.1002/cctc.202201089⟩ Article dans une revue hal-03824541v2
Structure-sensitive scaling relations among carbon-containing species and their possible impact on CO2 electroreduction Manuel J Kolb,David Loffreda,Philippe Sautet,Federico Calle-Vallejo Journal of Catalysis, 2021, 395, pp.136-142. ⟨10.1016/j.jcat.2020.12.026⟩ Article dans une revue hal-03414137v1
Monte Carlo simulation of free radical production under keV photon irradiation of gold nanoparticle aqueous solution. Part II: Local primary chemical boost Floriane Poignant,Hela Charfi,Chen-Hui Chan,Elise Dumont,David Loffredaet al. Radiation Physics and Chemistry, 2021, 179, pp.109161. ⟨10.1016/j.radphyschem.2020.109161⟩ Article dans une revue hal-03029595v1
Importance of Defective and Nonsymmetric Structures in Silver Nanoparticles David Loffreda,Dawn M Foster,Richard E Palmer,Nathalie Tarrat Journal of Physical Chemistry Letters, 2021, 12 (15), pp.3705-3711. ⟨10.1021/acs.jpclett.1c00259⟩ Article dans une revue hal-03414147v1
Low-energy electron transport in gold: mesoscopic potential calculation and its impact on electron emission yields Ricardo Ramos,Floriane Poignant,Chen-Hui Chan,A. Ipatov,B. Gervaiset al. The European Physical Journal Plus, 2021, 136 (3), pp.345. ⟨10.1140/epjp/s13360-021-01318-x⟩ Article dans une revue hal-03186180v1
Revealing Size Dependent Structural Transitions in Supported Gold Nanoparticles in Hydrogen at Atmospheric Pressure Abdallah Nassereddine,Qing Wang,David Loffreda,Christian Ricolleau,Damien Alloyeauet al. Small, 2021, pp.2104571. ⟨10.1002/smll.202104571⟩ Article dans une revue hal-03367920v1
Catalytic activation of a non-noble intermetallic surface through nanostructuration under hydrogenation conditions revealed by atomistic thermodynamics Émilie Gaudry,Corentin Chatelier,David Loffreda,Dmytro Kandaskalov,Alessandro Coatiet al. Journal of Materials Chemistry A, 2020, 8 (15), pp.7422-7431. ⟨10.1039/D0TA01146K⟩ Article dans une revue hal-02548908v1
Monte Carlo simulation of free radical production under keV photon irradiation of gold nanoparticle aqueous solution. Part I: Global primary chemical boost Floriane Poignant,Hela Charfi,Chen-Hui Chan,Elise Dumont,David Loffredaet al. Radiation Physics and Chemistry, 2020, 172, pp.108790. ⟨10.1016/j.radphyschem.2020.108790⟩ Article dans une revue hal-02498384v1
Effect of the Ligand Binding Strength on the Morphology of Functionalized Gold Nanoparticles Chen-Hui Chan,Floriane Poignant,Michael Beuve,Elise Dumont,David Loffreda Journal of Physical Chemistry Letters, 2020, pp.2717-2723. ⟨10.1021/acs.jpclett.0c00300⟩ Article dans une revue hal-02519412v1
A Water Solvation Shell Can Transform Gold Metastable Nanoparticles in the Fluxional Regime Chen-Hui Chan,Floriane Poignant,Michael Beuve,Elise Dumont,David Loffreda Journal of Physical Chemistry Letters, 2019, 10, pp.1092-1098. ⟨10.1021/acs.jpclett.8b03822⟩ Article dans une revue hal-02057656v1
Support Effects Examined by a Comparative Theoretical Study of Au, Cu and CuAu Nanoclusters on Rutile and Anatase Surfaces Marwa Dhifallah,Mathilde Iachella,Adnene Dhouib,Francesco Di Renzo,David Loffredaet al. Journal of Physical Chemistry C, 2019, 123 (8), pp.4892-4902. ⟨10.1021/acs.jpcc.8b11812⟩ Article dans une revue hal-02019069v1
Affordable Estimation of Solvation Contributions to the Adsorption Energies of Oxygenates on Metal Nanoparticles Federico Calle-Vallejo,Rodrigo F. de Morais,Francesc Illas,David Loffreda,Philippe Sautet Journal of Physical Chemistry C, 2019, 123 (9), pp.5578-5582. ⟨10.1021/acs.jpcc.9b01211⟩ Article dans une revue hal-02119986v1
Catalytic consequences of ultrafine Pt clusters supported on SrTiO3 for photocatalytic overall water splitting Muhammad Iqbal Qureshi,Angel T Garcia-Esparza,Gabriel Jeantelot,Samy Ould-Chikh,Antonio Aguilar-Tapiaet al. Journal of Catalysis, 2019, 376, pp.180-190. ⟨10.1016/j.jcat.2019.06.045⟩ Article dans une revue hal-02391465v1
Diffusion Kinetics of Gold and Copper Atoms on Pristine and Reduced Rutile TiO 2 (110) Surfaces Mathilde Iachella,Tangui Le Bahers,David Loffreda Journal of Physical Chemistry C, 2018, 122 (7), pp.3824 - 3837. ⟨10.1021/acs.jpcc.7b08183⟩ Article dans une revue hal-01889562v1
Why conclusions from platinum model surfaces do not necessarily lead to enhanced nanoparticle catalysts for the oxygen reduction reaction Federico Calle-Vallejo,Marcus Pohl,David Reinisch,David Loffreda,Philippe Sautetet al. Chemical Science, 2017, 8 (3), pp.2283 - 2289. ⟨10.1039/c6sc04788b⟩ Article dans une revue hal-01889557v1
Metal–support interaction effects on chemo–regioselectivity: Hydrogenation of crotonaldehyde on Pt 13 /CeO 2 (1 1 1) Françoise Delbecq,Yan Li,David Loffreda Journal of Catalysis, 2016, 334, pp.68 - 78. ⟨10.1016/j.jcat.2015.10.028⟩ Article dans une revue istex hal-01896316v1
Performance and degradation of Proton Exchange Membrane Fuel Cells: State of the art in modeling from atomistic to system scale T. Jahnke,G. Futter,A. Latz,T. Malkow,G. Papakonstantinouet al. Journal of Power Sources, 2016, 304, pp.207 - 233. ⟨10.1016/j.jpowsour.2015.11.041⟩ Article dans une revue hal-01889545v1
Promoter effect of hydration on the nucleation of nanoparticles: direct observation for gold and copper on rutile TiO 2 (110) Mathilde Iachella,Axel Wilson,Ahmed Naitabdi,Romain Bernard,Geoffroy Prévotet al. Nanoscale, 2016, 8 (36), pp.16475 - 16485. ⟨10.1039/c6nr02466a⟩ Article dans une revue hal-01469602v1
Capturing Solvation Effects at a Liquid/Nanoparticle Interface by Ab Initio Molecular Dynamics: Pt 201 Immersed in Water Rodrigo Ferreira de Morais,Torsten Kerber,Federico Calle-Vallejo,Philippe Sautet,David Loffreda Small, 2016, 12 (38), pp.5312 - 5319. ⟨10.1002/smll.201601307⟩ Article dans une revue hal-01889540v1
How Does the Surface Structure of Pt–Ni Alloys Control Water and Hydrogen Peroxide Formation? Rodrigo Ferreira de Morais,Alejandro Franco,Philippe Sautet,David Loffreda ACS Catalysis, 2016, 6 (9), pp.5641 - 5650. ⟨10.1021/acscatal.6b00842⟩ Article dans une revue hal-01889536v1
Introducing structural sensitivity into adsorption–energy scaling relations by means of coordination numbers Federico Calle-Vallejo,David Loffreda,Marc T. M. Koper,Philippe Sautet Nature Chemistry, 2015, 7 (5), pp.403-410. ⟨10.1038/NCHEM.2226⟩ Article dans une revue hal-01234589v1
Interplay between Reaction Mechanism and Hydroxyl Species for Water Formation on Pt(111) Rodrigo Ferreira de Morais,Alejandro A. Franco,Philippe Sautet,David Loffreda ACS Catalysis, 2015, 5 (2), pp.1068-1077. ⟨10.1021/cs5012525⟩ Article dans une revue hal-01116794v1
Coverage-dependent thermodynamic analysis of the formation of water and hydrogen peroxide on a platinum model catalyst Rodrigo Ferreira de Morais,Alejandro A. Franco,Philippe Sautet,David Loffreda Physical Chemistry Chemical Physics, 2015, 17, pp.11392-11400. ⟨10.1039/c4cp03755c⟩ Article dans une revue hal-01234590v1
Finding optimal surface sites on heterogeneous catalysts by counting nearest neighbors F. Calle-Vallejo,J. Tymoczko,V. Colic,Q. H. Vu,M. D. Pohlet al. Science, 2015, 350 (6257), pp.185-189. ⟨10.1126/science.aab3501⟩ Article dans une revue hal-01234587v1
How Surface Hydroxyls Enhance MgO Reactivity in Basic Catalysis: The Case of Methylbutynol Conversion Petitjean Hugo,Hazar Guesmi,Lauron-Pernot Hélène,Costentin Guylène,David Loffredaet al. ACS Catalysis, 2014, 4 (11), pp.4004-4014. ⟨10.1021/cs5010807⟩ Article dans une revue hal-01121971v1
Understanding Adsorption-Induced Effects on Platinum Nanoparticles: An Energy-Decomposition Analysis Federico Calle-Vallejo,Philippe Sautet,David Loffreda Journal of Physical Chemistry Letters, 2014, 5 (18), pp.3120-3124. ⟨10.1021/jz501263e⟩ Article dans une revue hal-01116791v1
Fast Prediction of Adsorption Properties for Platinum Nanocatalysts with Generalized Coordination Numbers Federico Calle-Vallejo,José I. Martínez,Juan M. García-Lastra,Philippe Sautet,David Loffreda Angewandte Chemie International Edition, 2014, 53 (32), pp.8316-8319. ⟨10.1002/anie.201402958⟩ Article dans une revue istex hal-01116793v1
Tuning catalytic reactivity on metal surfaces: Insights from DFT David Loffreda,Carine Michel,Francoise Delbecq,Philippe Sautet Journal of Catalysis, 2013, 308, pp.374-385. ⟨10.1016/j.jcat.2013.08.011⟩ Article dans une revue istex hal-01116788v1
Growth of a Pt film on non-reduced ceria: A density functional theory study David Loffreda,Françoise Delbecq Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics, 2012, 136 (4), pp.044705-1,10. ⟨10.1063/1.3678864⟩ Article dans une revue hal-01116785v1
Promoter Effect of Early Stage Grown Surface Oxides: A Near-Ambient-Pressure XPS Study of CO Oxidation on PtSn Bimetallics Y. Jugnet,D. Loffreda,Celine Dupont,F. Delbecq,E. Ehretet al. Journal of Physical Chemistry Letters, 2012, 3, pp.3707-3714. ⟨10.1021/jz301802g⟩ Article dans une revue hal-00797944v1
Preferential CO oxidation in a large excess of hydrogen on Pt3Sn surfaces Celine Dupont,F. Delbecq,D. Loffreda,Y. Jugnet Journal of Catalysis, 2011, 278, pp.239-245. ⟨10.1016/j.jcat.2010.12.012⟩ Article dans une revue istex hal-00602750v1
Mechanistic and spectroscopic identification of initial reaction intermediates for prenal decomposition on a platinum model catalyst J. Haubrich,D. Loffreda,F. Delbecq,P. Sautet,Y. Jugnetet al. Physical Chemistry Chemical Physics, 2011, 13 (13), pp.6000-6009. ⟨10.1039/c0cp02428g⟩ Article dans une revue hal-02024042v1
Nature of adhesion of condensed organic films on platinum by first-principles simulations Slimane Laref,Yan Li,Marie-Laure Bocquet,Françoise Delbecq,Philippe Sautetet al. Physical Chemistry Chemical Physics, 2011, 13 (25), pp.11827-11837. ⟨10.1039/c0cp02285c⟩ Article dans une revue hal-01116782v1
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,Philippe Sautet,David Loffreda,Alejandro A. Franco Electrochimica Acta, 2011, 56 (28), pp.10842-10856. ⟨10.1016/j.electacta.2011.05.109⟩ Article dans une revue istex hal-01116776v1
Towards a Multiscale Modeling Methodology for the Prediction of the Electro-Activity of PEM Fuel Cell Catalysts Ferreira Rodrigo,David Loffreda,Philippe Sautet,Alejandro A. Franco Electrochemical Society Transactions, 2010, 25 (24), pp.167-173. ⟨10.1149/1.3316123⟩ Article dans une revue hal-01116681v1
Highly selective hydrogenation of butadiene on Pt/Sn alloy elucidated by first-principles calculations F. Vigné,J. Haubrich,D. Loffreda,P. Sautet,F. Delbecq Journal of Catalysis, 2010, 275 (1), pp.129-139. ⟨10.1016/j.jcat.2010.07.019⟩ Article dans une revue istex hal-01116773v1
Mediatory role of tin in the catalytic performance of tailored platinum-tin alloy surfaces for carbon monoxide oxidation Celine Dupont,Y. Jugnet,F. Delbecq,D. Loffreda Journal of Catalysis, 2010, 273 (2), pp.211-220. ⟨10.1016/j.jcat.2010.05.014⟩ Article dans une revue istex hal-00512083v1
Restructuring of the Pt3Sn(111) surfaces induced by atomic and molecular oxygen from first principles Celine Dupont,Y. Jugnet,F. Delbecq,D. Loffreda The Journal of Chemical Physics, 2009, 130, pp.12471. ⟨10.1063/1.3096986⟩ Article dans une revue hal-00866552v1
Adsorption and Vibrations of a,b–unsaturated Aldehydes on pure Pt and Pt-Sn Alloy (111) Surfaces: II. Crotonaldehyde J. Haubrich,D. Loffreda,F. Delbecq,P. Sautet,A. Krupskiet al. Journal of Physical Chemistry C, 2009, 113, pp.13947-13967 Article dans une revue hal-00447705v1
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,D. Loffreda,F. Delbecq,P. Sautet,Y. Jugnetet al. Journal of Physical Chemistry C, 2009, 114 (2), pp.1073-1084. ⟨10.1021/jp908353p⟩ Article dans une revue hal-02024047v1
Theoretical elucidation of the selectivity changes for the hydrogenation of unsaturated aldehydes on Pt(111) Slimane Laref,Françoise Delbecq,David Loffreda Chinese Journal of Catalysis, 2009, 265 (1), pp.35-42. ⟨10.1016/j.jcat.2009.04.010⟩ Article dans une revue istex hal-01116676v1
Adsorption of α,β-Unsaturated Aldehydes on Pt(111) and Pt−Sn Alloys: II. Crotonaldehyde J. Haubrich,D. Loffreda,F. Delbecq,P. Sautet,A. Krupskiet al. Journal of Physical Chemistry C, 2009, 113 (31), pp.13947-13967. ⟨10.1021/jp903473m⟩ Article dans une revue hal-02024049v1
Fast Prediction of Selectivity in Heterogeneous Catalysis from Extended Bronsted-Evans-Polanyi Relations: A Theoretical Insight David Loffreda,Françoise Delbecq,Fabienne Vigné,Philippe Sautet Angewandte Chemie International Edition, 2009, 48 (47), pp.8978-8980. ⟨10.1002/anie.200902800⟩ Article dans une revue istex hal-01116680v1
Adsorption and Vibrations of α,β-Unsaturated Aldehydes on Pure Pt and Pt−Sn Alloy (111) Surfaces I. Prenal J. Haubrich,D. Loffreda,F. Delbecq,P. Sautet,Y. Jugnetet al. Journal of Physical Chemistry C, 2008, 112 (10), pp.3701-3718. ⟨10.1021/jp075163p⟩ Article dans une revue istex hal-02024058v1
A High Pressure PM-IRRAS Study of CO and O2 Coadsorption and Reactivity on PtSn Alloy Surfaces Celine Dupont,D. Loffreda,F. Delbecq,F. J. Cadete Santos Aires,E. Ehretet al. Journal of Physical Chemistry C, 2008, 112, pp.10862-10867. ⟨10.1021/jp802416f⟩ Article dans une revue istex hal-00254950v1
Adsorption of simple alkenes on Pt(111) and Pt-Sn surface alloys: bond strength vs. heat of adsorption C. Becker,J. Haubrich,K. Wandelt,F. Delbecq,D. Loffredaet al. Journal of Physical Chemistry C, 2008, 112, pp.14693-14695. ⟨10.1021/jp805089z⟩ Article dans une revue istex hal-00419658v1
Structure of the Pd8Ni92(110) catalytic surface from first principles A. Valcarcel,D. Loffreda,F. Delbecq,L. Piccolo Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2007, 76, pp.125406. ⟨10.1103/PhysRevB.76.125406⟩ Article dans une revue hal-00180129v1
Vibrational Study of CO Chemisorption on the Pt3Sn(111)-(2 x 2) Surface Celine Dupont,D. Loffreda,F. Delbecq,Y. Jugnet Journal of Physical Chemistry C, 2007, 111, pp.8524-8531. ⟨10.1021/jp070333j⟩ Article dans une revue istex hal-00160817v1
Structural Identification of Conjugated Molecules on Metal Surfaces by Means of Soft Vibrations David Loffreda Angewandte Chemie International Edition, 2006, 45 (39), pp.6537 - 6540. ⟨10.1002/anie.200602105⟩ Article dans une revue istex hal-01906901v1
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⟩ Article dans une revue istex hal-01906880v1
Chemo−Regioselectivity in Heterogeneous Catalysis: Competitive Routes for CO and CC Hydrogenations from a Theoretical Approach David Loffreda,Françoise Delbecq,Fabienne Vigné,Philippe Sautet Journal of the American Chemical Society, 2006, 128 (4), pp.1316 - 1323. ⟨10.1021/ja056689v⟩ Article dans une revue istex hal-01906212v1
Theoretical evidence of PtSn alloy efficiency for CO oxidation Celine Dupont,Y. Jugnet,D. Loffreda Journal of the American Chemical Society, 2006, 128, pp.9129-9136. ⟨10.1021/ja061303h⟩ Article dans une revue istex hal-00101655v1
Determination of the crotonaldehyde structures on Pt and PtSn surface alloys from a combined experimental and theoretical study J. Haubrich,D. Loffreda,F. Delbecq,Y. Jugnet,P. Sautetet al. Chemical Physics Letters, 2006, 433, pp.188-192. ⟨10.1016/j.cplett.2006.10.123⟩ Article dans une revue istex hal-00128325v1
Formation of a High Coverage (3 × 3) NO Phase on Pd(111) at Elevated Pressures: Interplay between Kinetic and Thermodynamic Accessibility Emrah Ozensoy,Christian Hess,David Loffreda,Philippe Sautet,D. Wayne Goodman Journal of Physical Chemistry B, 2005, 109 (12), pp.5414 - 5417. ⟨10.1021/jp044264+⟩ Article dans une revue hal-01906935v1
Adsorption thermodynamics of acrolein on Pt (111) in realistic temperature and pressure from first-principle calculations D. Loffreda,F. Delbecq,P. Sautet Chemical Physics Letters, 2005, 405 (4-6), pp.434 - 439. ⟨10.1016/j.cplett.2005.02.058⟩ Article dans une revue istex hal-01906931v1
Ethene Epoxidation Selectivity Inhibited by Twisted Oxametallacycle: A DFT Study on Ag Surface-Oxide Marie-Laure Bocquet,David Loffreda Journal of the American Chemical Society, 2005, 127 (49), pp.17207 - 17215. ⟨10.1021/ja051397f⟩ Article dans une revue istex hal-01906919v1
Catalytic Hydrogenation of Unsaturated Aldehydes on Pt(111): Understanding the Selectivity from First-Principles Calculations David Loffreda,Françoise Delbecq,Fabienne Vigné,Philippe Sautet Angewandte Chemie International Edition, 2005, 44 (33), pp.5279 - 5282. ⟨10.1002/anie.200500913⟩ Article dans une revue istex hal-01906916v1
Surface restructuring under gas pressure from first principles: A mechanism for CO-induced removal of the Au(110)-(1x2) reconstruction D. Loffreda,L. Piccolo,P. Sautet Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2005, 71, pp.113414. ⟨10.1103/PhysRevB.71.113414⟩ Article dans une revue hal-00013114v1
Coverage dependent adsorption of acrolein on Pt(111) from a combination of first principle theory and HREELS study D. Loffreda,Y. Jugnet,F. Delbecq,J.C. Bertolini,P. Sautet Journal of Physical Chemistry B, 2004, 108, pp.9085-9093 Article dans une revue hal-00007366v1
The adsorption of CO on Au(111) at elevated pressures studied by STM, RAIRS and DFT calculations L. Piccolo,D. Loffreda,F.J. Cadete Santos Aires,C. Deranlot,Y. Jugnetet al. Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces, 2004, 566-568, pp.995-1000. ⟨10.1016/j.susc.2004.06.042⟩ Article dans une revue istex hal-00007376v1
Charge transfer complexes between tetranitrofluorenone and polyaromatic compounds from gasoil: a combined DFT and experimental study Alexandra Milenkovic,David Loffreda,Emmanuelle Schulz,Henry Chermette,Marc Lemaireet al. Physical Chemistry Chemical Physics, 2004, 6 (6), ⟨10.1039/b313706f⟩ Article dans une revue istex hal-01907028v1
Breaking the NO bond on Rh, Pd and Pd3Mn alloy (100) surfaces: a quantum chemical comparison of reaction paths D. Loffreda,F. Delbecq,D. Simon,P. Sautet The Journal of Chemical Physics, 2001, 115, pp.8101-8111 Article dans une revue hal-00007111v1
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,F. Delbecq,D. Simon,P. Sautet Journal of Physical Chemistry B, 2001, 105, pp.3027-3033 Article dans une revue hal-00007056v1
Pd-Mn silica-supported catalysts. 2. Description of the catalytic sites and surface properties for CO and NO chemisorption A.J. Renouprez,J.F. Trillat,G. Bergeret,P. Delichere,J.L. Roussetet al. Journal of Catalysis, 2001, 198, pp.243-255 Article dans une revue hal-00007064v1
How could organic synthesis help the understanding of the problems of deep hydrodesulfurization of gasoils ? A. Milenkovic,M. Macaud,E. Schulz,T. Koltai,D. Loffredaet al. Comptes rendus de l’Académie des sciences. Série IIc, Chimie, 2000, pp.459-463 Article dans une revue hal-00007031v1
Dependence of stretching frequency on surface coverage and adsorbate-adsorbate interactions: a density-functional theory approach of CO on Pd (111) D. Loffreda,D. Simon,P. Sautet Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces, 1999, 425, pp.68-80 Article dans une revue hal-00006904v1
Selective elimination of akyldibenzothiophenes from gas oil by formation of insoluble charge-transfer complexes A. Milenkovic,E. Schulz,V. Meille,D. Loffreda,M. Forissieret al. Energy & Fuels, 1999, 13, pp.881-887 Article dans une revue hal-00006833v1
Molecular and dissociative chemisorption of NO on palladium and rhodium (100) and (111) surfaces: a density-functional periodic study D. Loffreda,D. Simon,P. Sautet The Journal of Chemical Physics, 1998, 108, pp.6447-6457 Article dans une revue hal-00006720v1
Vibrational frequency and chemisorption site: a DFT-periodic study of NO on Pd(111) and Rh(111) surfaces D. Loffreda,D. Simon,P. Sautet Chemical Physics Letters, 1998, 291, pp.15-23 Article dans une revue hal-00006680v1

Communication dans un congrès (45)

Ab Initio Models of Functionalized Gold Nanoparticles and Self-Assembled Monolayers on Gold Surfaces for Various Applications David Loffreda 13ème édition de la Conférence Or-Nano 2024, May 2024, Montpellier, France Communication dans un congrès hal-04865189v1
First insight of O2-pollutant removal in the context of green hydrogen production by PtSn-supported catalysts Emmanuel Ikwa,Mickael Rivallan,Thibaud Nardin,Antoine Hugon,David Loffreda 18th International Congress on Catalysis (ICC-2024), Jul 2024, Lyon, France Communication dans un congrès hal-04865167v1
Ni surfaces and nanoparticles functionalized with trimethylphosphine: A DFT study of structure sensibility, magnetization and topological analysis Sebastian Godoy-Gutierrez,Anthony Ropp,Karim Azouzi,Julien Pilmé,Sophie Carencoet al. JTMS 2024 : Journées 'Théorie, Modélisation et Simulation, Oct 2024, Toulouse, France Communication dans un congrès hal-04865175v1
Ammonia Decomposition Performed at Moderate Temperature from Mixed Non-Noble/Noble Metal Catalytic Interfaces Justine Dorival,Jérôme Delmas,David Loffreda INTERNATIONAL CONGRESS ON CATALYSIS (ICC-2024), Jul 2024, Lyon, France Communication dans un congrès hal-04865149v1
Mixed Non Noble/Noble Catalytic Interfaces for Ammonia Decomposition at Lower Temperature Justine Dorival,Jérôme Delmas,David Loffreda 36th European Conference on Surface Science, Aug 2023, Lodz, Poland Communication dans un congrès hal-04865130v1
Unraveling the Oxidative Redispersion of Pt Nanoparticles Supported on Ceria via an Explorative DFT Study Agustin Salcedo,David Loffreda,Carine Michel 13th European Congress of Catalysis (EUROPACAT), Aug 2023, Prague, Czech Republic Communication dans un congrès hal-04865145v1
Mixed Non Noble/Noble Catalytic Interfaces for Ammonia Decomposition at Lower Temperature from a Joint Experimental and Theoretical Study Justine Dorival,Jérôme Delmas,Vincent Faucheux,David Loffreda Spring School on Nanoalloys 2022, Apr 2022, Cargèse, France Communication dans un congrès hal-04865157v1
DFT study of the oxidative redispersion of Pt nanoparticles supported on ceria Agustin Salcedo,David Loffreda,Carine Michel Cluster-Surface Interaction (CSI) Workshop, Apr 2022, Santa Margherita Ligure, Italy Communication dans un congrès hal-04865136v1
Understanding the oxidative redispersion of Pt nanoparticles supported on ceria by DFT and ab initio thermodynamics Agustin Salcedo,David Loffreda,Carine Michel ZCAM-ASEVA Metal-Oxide Ultrathin Films and Nanostructures, Jul 2022, Zaragoza, Spain Communication dans un congrès hal-04865142v1
Coexisting phases of Pd-ceria catalysts for methane oxidation explored by a joint theoretical and experimental vibrational study Agustin Salcedo,Deniz Zengel,Florian Maurer,Maria Casapu,Jan‐dierk Grunwaldtet al. 18th International Conference on Theoretical Aspects of Catalysis (ICTAC), Jun 2022, Lyon, France Communication dans un congrès hal-04865077v1
Mixed Non Noble/Noble Catalytic Interfaces for Ammonia Decomposition at Lower Temperature Justine Dorival,David Loffreda,Jérôme Delmas,Vincent Faucheux International Conference on Theoretical Aspects of Catalysis (ICTAC-2022), Jun 2022, Lyon, France Communication dans un congrès hal-04865154v1
Complex intermetallics with cluster-based bulk structures: factors governing their surface structures and properties E. Gaudry,C. Chatelier,K. Anand,P. Scheid,L. Piccoloet al. ICQ14, 14th International Conference on Quasicrystals, May 2019, Kransjska Gora, Slovenia Communication dans un congrès hal-02158341v1
Theoretical Study of Hydrated Gold Nanoparticles for Radiotherapy Applications Chen-Hui Chan,Elise Dumont,David Loffreda Colloque du GDR SOLVATE, Feb 2019, Lyon, France Communication dans un congrès hal-02120241v1
An Introduction to DFT Models of Metallic Nanoparticles: Applications from Synthesis to Reactivity David Loffreda Séminaire invité, Jul 2018, Sorbonne Université Paris, France Communication dans un congrès hal-02120048v1
An Introduction to DFT Models of Metallic Nanoparticles: Applications from Synthesis to Reactivity David Loffreda Cours invité. ENSCP, Feb 2018, Paris, France Communication dans un congrès hal-02120047v1
An Introduction to DFT Models of Metallic Nanoparticles: Applications from Synthesis to Reactivity David Loffreda CECAM Workshop on Metal Nanoparticles, Dec 2018, Grenoble, France Communication dans un congrès hal-02120049v1
Theoretical Study of Hydrated Gold Nanoparticles for Radiotherapy Applications Chen-Hui Chan,Elise Dumont,David Loffreda Colloque du GDR NanOperando, Nov 2018, Lyon, France Communication dans un congrès hal-02120238v1
Theoretical Study of Hydrated Gold Nanoparticles for Radiotherapy Applications Chen-Hui Chan,Elise Dumont,David Loffreda DocScilor, Jun 2017, Nancy,, France Communication dans un congrès hal-02120243v1
How to sort regular-alloyed, core-shell and skin-heart AuCu bimetallic nanoparticles from a DFT approach? Mathilde Iachella,Rodrigo Ferreira de Morais,David Loffreda CAFC11-2016, Sep 2016, Lyon, France Communication dans un congrès hal-02120224v1
How to sort regular-alloyed, core-shell and skin-heart AuCu bimetallic nanoparticles from a DFT approach? Mathilde Iachella,Rodrigo Ferreira de Morais,David Loffreda TAILOR-2016, Mar 2016, Fontainebleau,, France Communication dans un congrès hal-02120223v1
How to sort regular-alloyed, core-shell and skin-heart AuCu bimetallic nanoparticles from a DFT approach? Mathilde Iachella,Rodrigo Ferreira de Morais,David Loffreda ECOSS32-2016, Aug 2016, Grenoble, France Communication dans un congrès hal-02120221v1
Devising More Efficient Pt Catalysts for Fuel Cell Applications from a First-Principle Approach David Loffreda 9ème Journée de Chimie de Coordination en Rhône-Alpes, Apr 2016, Grenoble, France Communication dans un congrès hal-02120043v1
Composition-Stability Relations for AuCu and PtNi Nanoalloys David Loffreda Séminaire invité, Nov 2016, Université de Toulouse, France Communication dans un congrès hal-02120046v1
Composition-Stability Relations for AuCu and PtNi Nanoalloys David Loffreda Séminaire invité, Sep 2016, Université de Nantes, France Communication dans un congrès hal-02120045v1
Modélisation, classification et hiérarchisation de nanoparticules métalliques par une approche atomistique de type DFT David Loffreda Ecole thématique Or-Nano 2016, Jun 2016, Cap d'Agde, France Communication dans un congrès hal-02120044v1
Adsorption and diffusion of gold and copper atoms on pristine, reduced and hydrated TiO2 (110) surfaces from DFT calculations Mathilde Iachella,Axel Wilson,Geoffroy Prévot,David Loffreda GeCat-2015, May 2015, Obernai, France Communication dans un congrès hal-02120148v1
How to model at the atomic scale the nucleation of supported nanoparticles Mathilde Iachella,Axel Wilson,Geoffroy Prévot,David Loffreda Nano Nano-2015, Jun 2015, Campus Lyon Tech de la Doua, Villeurbanne, France Communication dans un congrès hal-02120147v1
Theoretical evidence of Pt3 Sn(111) efficiency for fuel cells Celine Dupont,Y. Jugnet,F. Delbecq,D. Loffreda 12th International Conference on Theoretical Aspects of Catalysis, 2008, Varna, Bulgaria Communication dans un congrès hal-00308646v1
Why Pd-Au is more selective than Pd in the catalytic hydrogenation of 1,3-butadiene: a surface-science study L. Piccolo,A. Piednoir,J. C. Bertolini,D. Loffreda,F. Delbecq Chir@Surf CECAM Workshop, Chirality and molecular recognition at surfaces, 2007, Lyon, France. pp.1-3 octobre 2007 Communication dans un congrès hal-00196819v1
Recent Advances in PROX: Vibrational Characterization and Reactivity on the Pt3Sn(111) Surface Celine Dupont,Y. Jugnet,F. Delbecq,D. Loffreda Chir@Surf CECAM Workshop, Chirality and molecular recognition at surfaces, 2007, Lyon, France. pp.1-3 octobre 2007 Communication dans un congrès hal-00196811v1
Pourquoi l'alliage Pd-Au est plus sélectif que Pd pur en hydrogénation de diènes ? une étude expérimentale et théorique de chimie des surfaces L. Piccolo,D. Loffreda Journée d'inauguration de l'Institut de Chimie de Lyon, 2007, Villeurbanne, France Communication dans un congrès hal-00207710v1
On the structure of the Pd8Ni92(110) catalytic surface A. Valcarcel,D. Loffreda,F. Delbecq,L. Piccolo Journées Surfaces et Interfaces, JSI, 2007, Paris, France Communication dans un congrès hal-00207684v1
Interaction de l'hydrogène avec des surfaces de palladium pur ou allié au nickel A. Valcarcel,D. Loffreda,F. Delbecq,L. Piccolo GECAT-GFZ 2007, 2007, La Grande Motte, France Communication dans un congrès hal-00206183v1
Theoretical evidence of PtSn alloy efficiency for CO oxidation Celine Dupont,Y. Jugnet,D. Loffreda ICTAC, 11th International Conference ofn theoretical aspects of Catalysis, 2006, Schmochwitz-Berlin, Germany. pp.11-14 juin Communication dans un congrès hal-00101881v1
Modification of complex molecule-surface interactions by alloying alpha, beta-unsaturated aldehydes on Pt and Pt-Sn surfaces: A complementary vibrational and ab-initio study J. Haubrich,D. Loffreda,F. Delbecq,Y. Jugnet,P. Sautetet al. Worclaw-Bonn worshop on surface Physics and Chemistry, 2006, Worclaw, Poland Communication dans un congrès hal-00142129v1
Characterization of complex adsorption structures of multifunctional molecules by joint experimental and theoretical studies: unsaturated aldehydes on Pt(111) and Pt-Sn surface alloys J. Haubrich,D. Loffreda,F. Delbecq,Y. Jugnet,P. Sautetet al. 24th European Conference on Solid Surfaces, ECOSS 24, 2006, Paris, France. 4-8 septembre Communication dans un congrès hal-00101867v1
Theoretical evidence of PtSn alloy efficiency for CO oxidation Celine Dupont,Y. Jugnet,D. Loffreda ICTAC, 11th International Conference on theoretical aspects of Catalysis, 2006, Berlin, Germany Communication dans un congrès hal-00142122v1
CO chemisorption on Pt3Sn(111)-p(2x2): a combined HREELS and DFT study Celine Dupont,D. Loffreda,Y. Jugnet 24th European Conference on Solid Surfaces, ECOSS 24, 2006, Paris, France. 4-8 septembre Communication dans un congrès hal-00101899v1
Modification of complex molecule-surface interactions by alloying alpha, beta-unsaturated aldehydes on Pt and Pt-Sn surfaces: A complementary vibrational and ab-initio study J. Haubrich,D. Loffreda,F. Delbecq,Y. Jugnet,P. Sautetet al. Ameriacn Vacuum congress (AVS), 2005, Boston, United States Communication dans un congrès hal-00142132v1
In situ characterization of the CO/Au catalytic system: a dialogue between experiment and theory D. Loffreda,L. Piccolo,F.J. Cadete Santos Aires,C. Deranlot,Y. Jugnetet al. Réunion Annuelle du GdR 'Dynamique Moléculaire Appliquée à la Catalyse', 25/11/03 - 27/11/03, 2003, Lyon, France Communication dans un congrès hal-00011081v1
Elimination de NO sur catalyseur Pd-Mn élaboré de façon contrôlée A.J. Renouprez,J.F. Trillat,G. Bergeret,J.L. Rousset,D. Loffreda GECAT 2002, 27/05/02 - 30/05/02, 2002, Aussois, France Communication dans un congrès hal-00011057v1
Breaking NO on a transition metal surface: a DFT comparison of Rh, Pd and Pd-Mn alloy D. Loffreda,D. Simon,P. Sautet Discussion Meeting on Catalysis from First Principles, 5/07/00 - 8/07/00, 2000, Lyon, France Communication dans un congrès hal-00011484v1
Relation entre la fréquence d'élongation et les sites d'adsorption de la molécule CO sur la surface de Pd(111)... Une approche DFT D. Loffreda,D. Simon,P. Sautet 1ère Réunion des Physico-Chimistes Théoriciens Rhône-Alpes, 9/03/99 - 9/03/99, 1999, Villeurbanne, France Communication dans un congrès hal-00010436v1
Relation entre les fréquences d'élongation des moléculesNO et CO et leurs sites d'adsorption sur les surfaces métalliques de palladium et de rhodium(111) : une approche de type DFT D. Loffreda,D. Simon,P. Sautet 6ème Réunions des Chimistes Théoriciens Français, 13/10/98 - 16/10/98, 1998, Villeneuve d'Ascq, France Communication dans un congrès hal-00010640v1
Is NO bridge on Pd and Rh(111) ? Relation between vibrational frequency and chemisorption site D. Loffreda,D. Simon,P. Sautet 7th International Conference on Theoretical Aspects of Heterogeneous Catalysis, 25/08/98 - 28/08/98, 1998, Cambridge, United Kingdom Communication dans un congrès hal-00010688v1

Poster de conférence (3)

Theoretical Study of Hydrated Gold Nanoparticles for Radiotherapy Applications Chen-Hui Chan,Elise Dumont,David Loffreda GOLD-2018, Jul 2018, Paris, France Poster de conférence hal-02120246v1
Theoretical Study of Hydrated Gold Nanoparticles for Radiotherapy Applications Chen-Hui Chan,Elise Dumont,David Loffreda WATOC-2017, Aug 2017, Munich, France Poster de conférence hal-02120250v1
Adsorption and diffusion of gold and copper atoms on stoichiometric and reduced rutile TiO2 (110) surfaces from DFT calculations Mathilde Iachella,Axel Wilson,Geoffroy Prévot,David Loffreda CAMD-2014 summer school, Aug 2014, DTU Physics, Lyngby, Denmark Poster de conférence hal-02120149v1