David LOFFREDA

131
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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 Fajerwerg et al.

Nano Today, 2025, 62, pp.102662. ⟨10.1016/j.nantod.2025.102662⟩

Article dans une revue hal-04967280v1
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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
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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
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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 Carenco et al.

Journal of Physical Chemistry C, 2024, 128 (39), pp.16501-16513. ⟨10.1021/acs.jpcc.4c05040⟩

Article dans une revue hal-04747204v1
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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
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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
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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 Loffreda et al.

Nanoscale, 2023, ⟨10.1039/d3nr03172a⟩

Article dans une revue hal-04245049v1
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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
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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
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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
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Influence of air exposure on structural isomers of silver nanoparticles

Jerome Vernieres , Nathalie Tarrat , Sean Lethbridge , Erica Watchorn-Rokutan , Thomas Slater et al.

Communications Chemistry, 2023, 6 (1), pp.19. ⟨10.1038/s42004-023-00813-9⟩

Article dans une revue hal-04178568v1
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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 Grunwaldt et al.

Small, 2023, 19 (34), ⟨10.1002/smll.202300945⟩

Article dans une revue hal-04245070v1
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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. Alloyeau et al.

Faraday Discussions, 2022, 242, pp.375-388. ⟨10.1039/D2FD00130F⟩

Article dans une revue hal-03863753v2
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Coordination of Ethylamine on Small Silver Clusters: Structural and Topological (ELF, QTAIM) Analyses

Corinne Lacaze-Dufaure , Yann Bulteau , Nathalie Tarrat , David Loffreda , Pierre Fau et al.

Inorganic Chemistry, 2022, 61 (19), pp.7274-7285. ⟨10.1021/acs.inorgchem.1c03870⟩

Article dans une revue hal-03656554v1
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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
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Revealing Size Dependent Structural Transitions in Supported Gold Nanoparticles in Hydrogen at Atmospheric Pressure

Abdallah Nassereddine , Qing Wang , David Loffreda , Christian Ricolleau , Damien Alloyeau et al.

Small, 2021, pp.2104571. ⟨10.1002/smll.202104571⟩

Article dans une revue hal-03367920v1
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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
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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
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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 , Hela Charfi , Chen-Hui Chan , Elise Dumont , David Loffreda et al.

Radiation Physics and Chemistry, 2021, 179, pp.109161. ⟨10.1016/j.radphyschem.2020.109161⟩

Article dans une revue hal-03029595v1
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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. Gervais et al.

The European Physical Journal Plus, 2021, 136 (3), pp.345. ⟨10.1140/epjp/s13360-021-01318-x⟩

Article dans une revue hal-03186180v1
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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 , Hela Charfi , Chen-Hui Chan , Elise Dumont , David Loffreda et al.

Radiation Physics and Chemistry, 2020, 172, pp.108790. ⟨10.1016/j.radphyschem.2020.108790⟩

Article dans une revue hal-02498384v1
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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 Coati et al.

Journal of Materials Chemistry A, 2020, 8 (15), pp.7422-7431. ⟨10.1039/D0TA01146K⟩

Article dans une revue hal-02548908v1
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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
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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-Tapia et al.

Journal of Catalysis, 2019, 376, pp.180-190. ⟨10.1016/j.jcat.2019.06.045⟩

Article dans une revue hal-02391465v1
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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 , Mathilde Iachella , Adnene Dhouib , Francesco Di Renzo , David Loffreda et al.

Journal of Physical Chemistry C, 2019, 123 (8), pp.4892-4902. ⟨10.1021/acs.jpcc.8b11812⟩

Article dans une revue hal-02019069v1
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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
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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

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 Sautet et 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

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

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. Papakonstantinou et 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 Prévot et al.

Nanoscale, 2016, 8 (36), pp.16475 - 16485. ⟨10.1039/c6nr02466a⟩

Article dans une revue hal-01469602v1

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

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

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

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. Pohl et 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 Loffreda et 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

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. Ehret et al.

Journal of Physical Chemistry Letters, 2012, 3, pp.3707-3714. ⟨10.1021/jz301802g⟩

Article dans une revue hal-00797944v1

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

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

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. Jugnet et al.

Physical Chemistry Chemical Physics, 2011, 13 (13), pp.6000-6009. ⟨10.1039/c0cp02428g⟩

Article dans une revue hal-02024042v1

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

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

Slimane Laref , Yan Li , Marie-Laure Bocquet , Françoise Delbecq , Philippe Sautet et al.

Physical Chemistry Chemical Physics, 2011, 13 (25), pp.11827-11837. ⟨10.1039/c0cp02285c⟩

Article dans une revue hal-01116782v1

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

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

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. Krupski et 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. Jugnet et 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. Krupski et al.

Journal of Physical Chemistry C, 2009, 113 (31), pp.13947-13967. ⟨10.1021/jp903473m⟩

Article dans une revue hal-02024049v1

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. Loffreda et al.

Journal of Physical Chemistry C, 2008, 112, pp.14693-14695. ⟨10.1021/jp805089z⟩

Article dans une revue istex hal-00419658v1

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. Ehret et al.

Journal of Physical Chemistry C, 2008, 112, pp.10862-10867. ⟨10.1021/jp802416f⟩

Article dans une revue istex hal-00254950v1

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. Jugnet et al.

Journal of Physical Chemistry C, 2008, 112 (10), pp.3701-3718. ⟨10.1021/jp075163p⟩

Article dans une revue istex hal-02024058v1

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

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

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

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

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. Sautet et 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. Jugnet et 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 Lemaire et 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. Rousset et 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. Loffreda et 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. Forissier et al.

Energy & Fuels, 1999, 13, pp.881-887

Article dans une revue hal-00006833v1

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

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
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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
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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

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

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 Carenco et al.

JTMS 2024 : Journées 'Théorie, Modélisation et Simulation, Oct 2024, Toulouse, France

Communication dans un congrès hal-04865175v1
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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
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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

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

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
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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
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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 Grunwaldt et al.

18th International Conference on Theoretical Aspects of Catalysis (ICTAC), Jun 2022, Lyon, France

Communication dans un congrès hal-04865077v1
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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

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

Complex intermetallics with cluster-based bulk structures: factors governing their surface structures and properties

E. Gaudry , C. Chatelier , K. Anand , P. Scheid , L. Piccolo et al.

ICQ14, 14th International Conference on Quasicrystals, May 2019, Kransjska Gora, Slovenia

Communication dans un congrès hal-02158341v1

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

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

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

ECOSS32-2016, Aug 2016, Grenoble, France

Communication dans un congrès hal-02120221v1

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

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, Sep 2016, Université de Nantes, France

Communication dans un congrès hal-02120045v1

Composition-Stability Relations for AuCu and PtNi Nanoalloys

David Loffreda

Séminaire invité, Nov 2016, Université de Toulouse, France

Communication dans un congrès hal-02120046v1

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 on theoretical aspects of Catalysis, 2006, Berlin, Germany

Communication dans un congrès hal-00142122v1

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. Sautet et 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 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. Sautet et al.

Worclaw-Bonn worshop on surface Physics and Chemistry, 2006, Worclaw, Poland

Communication dans un congrès hal-00142129v1

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. Sautet et 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. Jugnet et 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