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109

David Loffreda - CV


Journal articles72 documents

  • Masoud Shahrokhi, Céline Chizallet, David Loffreda, Pascal Raybaud. Stability of Pt10Sn3 Clusters Supported on γ−Al2O3 in Oxidizing Environment: a DFT Comparison of Alloying and Size Effects. ChemCatChem, In press, ⟨10.1002/cctc.202201089⟩. ⟨hal-03824541⟩
  • Corinne Lacaze-Dufaure, Yann Bulteau, Nathalie Tarrat, David Loffreda, Pierre Fau, et al.. Coordination of Ethylamine on Small Silver Clusters: Structural and Topological (ELF, QTAIM) Analyses. Inorganic Chemistry, American Chemical Society, 2022, 61 (19), pp.7274-7285. ⟨10.1021/acs.inorgchem.1c03870⟩. ⟨hal-03656554⟩
  • Q. Wang, A. Nassereddine, D. Loffreda, C. Ricolleau, D. Alloyeau, et al.. Cu segregation in Au–Cu nanoparticles exposed to hydrogen atmospheric pressure: how is fcc symmetry maintained?. Faraday Discussions, Royal Society of Chemistry, 2022, ⟨10.1039/D2FD00130F⟩. ⟨hal-03863753⟩
  • Qing Wang, A. Nassereddine, David Loffreda, Christian Ricolleau, Alloyeau D., et al.. Cu segregation in Au-Cu nanoparticles exposed to hydrogen atmospheric pressure: how is fcc symmetry maintained?. Faraday Discussions, 2022, ⟨10.1039/D2FD00130F⟩. ⟨hal-03737907⟩
  • Ricardo Ramos, Floriane Poignant, Chen-Hui Chan, A. Ipatov, B. Gervais, et al.. Low-energy electron transport in gold: mesoscopic potential calculation and its impact on electron emission yields. Eur.Phys.J.Plus, 2021, 136 (3), pp.345. ⟨10.1140/epjp/s13360-021-01318-x⟩. ⟨hal-03186180⟩
  • Floriane Poignant, Hela Charfi, Chen-Hui Chan, Elise Dumont, David Loffreda, et al.. Monte Carlo simulation of free radical production under keV photon irradiation of gold nanoparticle aqueous solution. Part II: Local primary chemical boost. Radiation Physics and Chemistry, Elsevier, 2021, 179, pp.109161. ⟨10.1016/j.radphyschem.2020.109161⟩. ⟨hal-03029595⟩
  • Manuel J Kolb, David Loffreda, Philippe Sautet, Federico Calle-Vallejo. Structure-sensitive scaling relations among carbon-containing species and their possible impact on CO2 electroreduction. Journal of Catalysis, Elsevier, 2021, 395, pp.136-142. ⟨10.1016/j.jcat.2020.12.026⟩. ⟨hal-03414137⟩
  • David Loffreda, Dawn M Foster, Richard E Palmer, Nathalie Tarrat. Importance of Defective and Nonsymmetric Structures in Silver Nanoparticles. Journal of Physical Chemistry Letters, American Chemical Society, 2021, 12 (15), pp.3705-3711. ⟨10.1021/acs.jpclett.1c00259⟩. ⟨hal-03414147⟩
  • Abdallah Nassereddine, Qing Wang, David Loffreda, Christian Ricolleau, Damien Alloyeau, et al.. Revealing Size Dependent Structural Transitions in Supported Gold Nanoparticles in Hydrogen at Atmospheric Pressure. Small, Wiley-VCH Verlag, 2021, pp.2104571. ⟨10.1002/smll.202104571⟩. ⟨hal-03367920⟩
  • E. Gaudry, C. Chatelier, David Loffreda, D. Kandaskalov, A. Coati, et al.. Catalytic activation of a non-noble intermetallic surface through nanostructuration under hydrogenation conditions revealed by atomistic thermodynamics. Journal of Materials Chemistry A, Royal Society of Chemistry, 2020, 8 (15), pp.7422-7431. ⟨10.1039/D0TA01146K⟩. ⟨hal-02548908⟩
  • Floriane Poignant, Hela Charfi, Chen-Hui Chan, Elise Dumont, David Loffreda, et al.. Monte Carlo simulation of free radical production under keV photon irradiation of gold nanoparticle aqueous solution. Part I: Global primary chemical boost. Radiation Physics and Chemistry, Elsevier, 2020, 172, pp.108790. ⟨10.1016/j.radphyschem.2020.108790⟩. ⟨hal-02498384⟩
  • Chen-Hui Chan, Floriane Poignant, Michael Beuve, Elise Dumont, David Loffreda. Effect of the Ligand Binding Strength on the Morphology of Functionalized Gold Nanoparticles. Journal of Physical Chemistry Letters, American Chemical Society, 2020, pp.2717-2723. ⟨10.1021/acs.jpclett.0c00300⟩. ⟨hal-02519412⟩
  • Marwa Dhifallah, Mathilde Iachella, Adnene Dhouib, Francesco Di Renzo, David Loffreda, et al.. Support Effects Examined by a Comparative Theoretical Study of Au, Cu and CuAu Nanoclusters on Rutile and Anatase Surfaces. Journal of Physical Chemistry C, American Chemical Society, 2019, 123 (8), pp.4892-4902. ⟨10.1021/acs.jpcc.8b11812⟩. ⟨hal-02019069⟩
  • Federico Calle-Vallejo, Rodrigo F. de Morais, Francesc Illas, David Loffreda, Philippe Sautet. Affordable Estimation of Solvation Contributions to the Adsorption Energies of Oxygenates on Metal Nanoparticles. Journal of Physical Chemistry C, American Chemical Society, 2019, 123 (9), pp.5578-5582. ⟨10.1021/acs.jpcc.9b01211⟩. ⟨hal-02119986⟩
  • Chen-Hui Chan, Floriane Poignant, Michael Beuve, Elise Dumont, David Loffreda. A Water Solvation Shell Can Transform Gold Metastable Nanoparticles in the Fluxional Regime. Journal of Physical Chemistry Letters, American Chemical Society, 2019, 10, pp.1092-1098. ⟨10.1021/acs.jpclett.8b03822⟩. ⟨hal-02057656⟩
  • Muhammad Iqbal Qureshi, Angel T Garcia-Esparza, Gabriel Jeantelot, Samy Ould-Chikh, Antonio Aguilar-Tapia, et al.. Catalytic consequences of ultrafine Pt clusters supported on SrTiO3 for photocatalytic overall water splitting. Journal of Catalysis, Elsevier, 2019, 376, pp.180-190. ⟨10.1016/j.jcat.2019.06.045⟩. ⟨hal-02391465⟩
  • Mathilde Iachella, Tangui Le Bahers, David Loffreda. Diffusion Kinetics of Gold and Copper Atoms on Pristine and Reduced Rutile TiO 2 (110) Surfaces. Journal of Physical Chemistry C, American Chemical Society, 2018, 122 (7), pp.3824 - 3837. ⟨10.1021/acs.jpcc.7b08183⟩. ⟨hal-01889562⟩
  • Federico Calle-Vallejo, Marcus Pohl, David Reinisch, David Loffreda, Philippe Sautet, et al.. Why conclusions from platinum model surfaces do not necessarily lead to enhanced nanoparticle catalysts for the oxygen reduction reaction. Chemical Science , The Royal Society of Chemistry, 2017, 8 (3), pp.2283 - 2289. ⟨10.1039/c6sc04788b⟩. ⟨hal-01889557⟩
  • Rodrigo Ferreira de Morais, Torsten Kerber, Federico Calle-Vallejo, Philippe Sautet, David Loffreda. Capturing Solvation Effects at a Liquid/Nanoparticle Interface by Ab Initio Molecular Dynamics: Pt 201 Immersed in Water. Small, Wiley-VCH Verlag, 2016, 12 (38), pp.5312 - 5319. ⟨10.1002/smll.201601307⟩. ⟨hal-01889540⟩
  • Rodrigo Ferreira de Morais, Alejandro Franco, Philippe Sautet, David Loffreda. How Does the Surface Structure of Pt–Ni Alloys Control Water and Hydrogen Peroxide Formation?. ACS Catalysis, American Chemical Society, 2016, 6 (9), pp.5641 - 5650. ⟨10.1021/acscatal.6b00842⟩. ⟨hal-01889536⟩
  • Mathilde Iachella, Axel Wilson, Ahmed Naitabdi, Romain Bernard, Geoffroy Prévot, et al.. Promoter effect of hydration on the nucleation of nanoparticles: direct observation for gold and copper on rutile TiO 2 (110). Nanoscale, Royal Society of Chemistry, 2016, 8 (36), pp.16475 - 16485. ⟨10.1039/c6nr02466a⟩. ⟨hal-01469602⟩
  • T. Jahnke, G. Futter, A. Latz, T. Malkow, G. Papakonstantinou, et al.. Performance and degradation of Proton Exchange Membrane Fuel Cells: State of the art in modeling from atomistic to system scale. Journal of Power Sources, Elsevier, 2016, 304, pp.207 - 233. ⟨10.1016/j.jpowsour.2015.11.041⟩. ⟨hal-01889545⟩
  • Françoise Delbecq, Yan Li, David Loffreda. Metal–support interaction effects on chemo–regioselectivity: Hydrogenation of crotonaldehyde on Pt 13 /CeO 2 (1 1 1). Journal of Catalysis, Elsevier, 2016, 334, pp.68 - 78. ⟨10.1016/j.jcat.2015.10.028⟩. ⟨hal-01896316⟩
  • Federico Calle-Vallejo, David Loffreda, Marc T. M. Koper, Philippe Sautet. Introducing structural sensitivity into adsorption–energy scaling relations by means of coordination numbers. Nature Chemistry, Nature Publishing Group, 2015, 7 (5), pp.403-410. ⟨10.1038/NCHEM.2226⟩. ⟨hal-01234589⟩
  • F. Calle-Vallejo, J. Tymoczko, V. Colic, Q. H. Vu, M. D. Pohl, et al.. Finding optimal surface sites on heterogeneous catalysts by counting nearest neighbors. Science, 2015, 350 (6257), pp.185-189. ⟨10.1126/science.aab3501⟩. ⟨hal-01234587⟩
  • Rodrigo Ferreira de Morais, Alejandro A. Franco, Philippe Sautet, David Loffreda. Coverage-dependent thermodynamic analysis of the formation of water and hydrogen peroxide on a platinum model catalyst. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2015, 17, pp.11392-11400. ⟨10.1039/c4cp03755c⟩. ⟨hal-01234590⟩
  • Rodrigo Ferreira de Morais, Alejandro A. Franco, Philippe Sautet, David Loffreda. Interplay between Reaction Mechanism and Hydroxyl Species for Water Formation on Pt(111). ACS Catalysis, American Chemical Society, 2015, 5 (2), pp.1068-1077. ⟨10.1021/cs5012525⟩. ⟨hal-01116794⟩
  • Petitjean Hugo, Hazar Guesmi, Lauron-Pernot Hélène, Costentin Guylène, David Loffreda, et al.. How Surface Hydroxyls Enhance MgO Reactivity in Basic Catalysis: The Case of Methylbutynol Conversion. ACS Catalysis, American Chemical Society, 2014, 4 (11), pp.4004-4014. ⟨10.1021/cs5010807⟩. ⟨hal-01121971⟩
  • Federico Calle-Vallejo, José I. Martínez, Juan M. García-Lastra, Philippe Sautet, David Loffreda. Fast Prediction of Adsorption Properties for Platinum Nanocatalysts with Generalized Coordination Numbers. Angewandte Chemie International Edition, Wiley-VCH Verlag, 2014, 53 (32), pp.8316-8319. ⟨10.1002/anie.201402958⟩. ⟨hal-01116793⟩
  • Federico Calle-Vallejo, Philippe Sautet, David Loffreda. Understanding Adsorption-Induced Effects on Platinum Nanoparticles: An Energy-Decomposition Analysis. Journal of Physical Chemistry Letters, American Chemical Society, 2014, 5 (18), pp.3120-3124. ⟨10.1021/jz501263e⟩. ⟨hal-01116791⟩
  • David Loffreda, Carine Michel, Francoise Delbecq, Philippe Sautet. Tuning catalytic reactivity on metal surfaces: Insights from DFT. Journal of Catalysis, Elsevier, 2013, 308, pp.374-385. ⟨10.1016/j.jcat.2013.08.011⟩. ⟨hal-01116788⟩
  • David Loffreda, Françoise Delbecq. Growth of a Pt film on non-reduced ceria: A density functional theory study. Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics, The Royal Society of Chemistry, 2012, 136 (4), pp.044705-1,10. ⟨10.1063/1.3678864⟩. ⟨hal-01116785⟩
  • Y. Jugnet, D. Loffreda, Celine Dupont, F. Delbecq, E. Ehret, et al.. Promoter Effect of Early Stage Grown Surface Oxides: A Near-Ambient-Pressure XPS Study of CO Oxidation on PtSn Bimetallics. Journal of Physical Chemistry Letters, American Chemical Society, 2012, 3, pp.3707-3714. ⟨10.1021/jz301802g⟩. ⟨hal-00797944⟩
  • Slimane Laref, Yan Li, Marie-Laure Bocquet, Françoise Delbecq, Philippe Sautet, et al.. Nature of adhesion of condensed organic films on platinum by first-principles simulations. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2011, 13 (25), pp.11827-11837. ⟨10.1039/c0cp02285c⟩. ⟨hal-01116782⟩
  • Celine Dupont, F. Delbecq, D. Loffreda, Y. Jugnet. Preferential CO oxidation in a large excess of hydrogen on Pt3Sn surfaces. Journal of Catalysis, Elsevier, 2011, 278, pp.239-245. ⟨10.1016/j.jcat.2010.12.012⟩. ⟨hal-00602750⟩
  • J. Haubrich, D. Loffreda, F. Delbecq, P. Sautet, Y. Jugnet, et al.. Mechanistic and spectroscopic identification of initial reaction intermediates for prenal decomposition on a platinum model catalyst. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2011, 13 (13), pp.6000-6009. ⟨10.1039/c0cp02428g⟩. ⟨hal-02024042⟩
  • Rodrigo Ferreira de Morais, Philippe Sautet, David Loffreda, Alejandro A. Franco. 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. Electrochimica Acta, Elsevier, 2011, 56 (28), pp.10842-10856. ⟨10.1016/j.electacta.2011.05.109⟩. ⟨hal-01116776⟩
  • F. Vigné, J. Haubrich, D. Loffreda, P. Sautet, F. Delbecq. Highly selective hydrogenation of butadiene on Pt/Sn alloy elucidated by first-principles calculations. Journal of Catalysis, Elsevier, 2010, 275 (1), pp.129-139. ⟨10.1016/j.jcat.2010.07.019⟩. ⟨hal-01116773⟩
  • Celine Dupont, Y. Jugnet, F. Delbecq, D. Loffreda. Mediatory role of tin in the catalytic performance of tailored platinum-tin alloy surfaces for carbon monoxide oxidation. Journal of Catalysis, Elsevier, 2010, 273 (2), pp.211-220. ⟨10.1016/j.jcat.2010.05.014⟩. ⟨hal-00512083⟩
  • Ferreira Rodrigo, David Loffreda, Philippe Sautet, Alejandro A. Franco. Towards a Multiscale Modeling Methodology for the Prediction of the Electro-Activity of PEM Fuel Cell Catalysts. Electrochemical Society Transactions, 2010, 25 (24), pp.167-173. ⟨10.1149/1.3316123⟩. ⟨hal-01116681⟩
  • Celine Dupont, Y. Jugnet, F. Delbecq, D. Loffreda. Restructuring of the Pt3Sn(111) surfaces induced by atomic and molecular oxygen from first principles. Journal of Chemical Physics, American Institute of Physics, 2009, 130, pp.12471. ⟨10.1063/1.3096986⟩. ⟨hal-00866552⟩
  • J. Haubrich, D. Loffreda, F. Delbecq, P. Sautet, A. Krupski, et al.. Adsorption of α,β-Unsaturated Aldehydes on Pt(111) and Pt−Sn Alloys: II. Crotonaldehyde. Journal of Physical Chemistry C, American Chemical Society, 2009, 113 (31), pp.13947-13967. ⟨10.1021/jp903473m⟩. ⟨hal-02024049⟩
  • J. Haubrich, D. Loffreda, F. Delbecq, P. Sautet, A. Krupski, et al.. Adsorption and Vibrations of a,b–unsaturated Aldehydes on pure Pt and Pt-Sn Alloy (111) Surfaces: II. Crotonaldehyde. Journal of Physical Chemistry C, American Chemical Society, 2009, 113, pp.13947-13967. ⟨hal-00447705⟩
  • J. Haubrich, D. Loffreda, F. Delbecq, P. Sautet, Y. Jugnet, et al.. Adsorption and Vibrations of α,β-Unsaturated Aldehydes on Pt(111) and Pt−Sn Alloy (111) Surfaces. 3. Adsorption Energy vs Adsorption Strength. Journal of Physical Chemistry C, American Chemical Society, 2009, 114 (2), pp.1073-1084. ⟨10.1021/jp908353p⟩. ⟨hal-02024047⟩
  • Slimane Laref, Françoise Delbecq, David Loffreda. Theoretical elucidation of the selectivity changes for the hydrogenation of unsaturated aldehydes on Pt(111). Chinese Journal of Catalysis, Elsevier, 2009, 265 (1), pp.35-42. ⟨10.1016/j.jcat.2009.04.010⟩. ⟨hal-01116676⟩
  • David Loffreda, Françoise Delbecq, Fabienne Vigné, Philippe Sautet. Fast Prediction of Selectivity in Heterogeneous Catalysis from Extended Bronsted-Evans-Polanyi Relations: A Theoretical Insight. Angewandte Chemie International Edition, Wiley-VCH Verlag, 2009, 48 (47), pp.8978-8980. ⟨10.1002/anie.200902800⟩. ⟨hal-01116680⟩
  • J. Haubrich, D. Loffreda, F. Delbecq, P. Sautet, Y. Jugnet, et al.. Adsorption and Vibrations of α,β-Unsaturated Aldehydes on Pure Pt and Pt−Sn Alloy (111) Surfaces I. Prenal. Journal of Physical Chemistry C, American Chemical Society, 2008, 112 (10), pp.3701-3718. ⟨10.1021/jp075163p⟩. ⟨hal-02024058⟩
  • Celine Dupont, D. Loffreda, F. Delbecq, F. J. Cadete Santos Aires, E. Ehret, et al.. A High Pressure PM-IRRAS Study of CO and O2 Coadsorption and Reactivity on PtSn Alloy Surfaces. Journal of Physical Chemistry C, American Chemical Society, 2008, 112, pp.10862-10867. ⟨10.1021/jp802416f⟩. ⟨hal-00254950⟩
  • C. Becker, J. Haubrich, K. Wandelt, F. Delbecq, D. Loffreda, et al.. Adsorption of simple alkenes on Pt(111) and Pt-Sn surface alloys: bond strength vs. heat of adsorption. Journal of Physical Chemistry C, American Chemical Society, 2008, 112, pp.14693-14695. ⟨10.1021/jp805089z⟩. ⟨hal-00419658⟩
  • Celine Dupont, D. Loffreda, F. Delbecq, Y. Jugnet. Vibrational Study of CO Chemisorption on the Pt3Sn(111)-(2 x 2) Surface. Journal of Physical Chemistry C, American Chemical Society, 2007, 111, pp.8524-8531. ⟨10.1021/jp070333j⟩. ⟨hal-00160817⟩
  • A. Valcarcel, D. Loffreda, F. Delbecq, L. Piccolo. Structure of the Pd8Ni92(110) catalytic surface from first principles. Physical Review B: Condensed Matter and Materials Physics (1998-2015), American Physical Society, 2007, 76, pp.125406. ⟨10.1103/PhysRevB.76.125406⟩. ⟨hal-00180129⟩
  • J. Haubrich, D. Loffreda, F. Delbecq, Y. Jugnet, P. Sautet, et al.. Determination of the crotonaldehyde structures on Pt and PtSn surface alloys from a combined experimental and theoretical study. Chemical Physics Letters, Elsevier, 2006, 433, pp.188-192. ⟨10.1016/j.cplett.2006.10.123⟩. ⟨hal-00128325⟩
  • David Loffreda. Theoretical insight of adsorption thermodynamics of multifunctional molecules on metal surfaces. Surface Science, Elsevier, 2006, 600 (10), pp.2103 - 2112. ⟨10.1016/j.susc.2006.02.045⟩. ⟨hal-01906880⟩
  • David Loffreda. Structural Identification of Conjugated Molecules on Metal Surfaces by Means of Soft Vibrations. Angewandte Chemie International Edition, Wiley-VCH Verlag, 2006, 45 (39), pp.6537 - 6540. ⟨10.1002/anie.200602105⟩. ⟨hal-01906901⟩
  • Celine Dupont, Y. Jugnet, D. Loffreda. Theoretical evidence of PtSn alloy efficiency for CO oxidation. Journal of the American Chemical Society, American Chemical Society, 2006, 128, pp.9129-9136. ⟨10.1021/ja061303h⟩. ⟨hal-00101655⟩
  • David Loffreda, Françoise Delbecq, Fabienne Vigné, Philippe Sautet. Chemo−Regioselectivity in Heterogeneous Catalysis: Competitive Routes for CO and CC Hydrogenations from a Theoretical Approach. Journal of the American Chemical Society, American Chemical Society, 2006, 128 (4), pp.1316 - 1323. ⟨10.1021/ja056689v⟩. ⟨hal-01906212⟩
  • D. Loffreda, F. Delbecq, P. Sautet. Adsorption thermodynamics of acrolein on Pt (111) in realistic temperature and pressure from first-principle calculations. Chemical Physics Letters, Elsevier, 2005, 405 (4-6), pp.434 - 439. ⟨10.1016/j.cplett.2005.02.058⟩. ⟨hal-01906931⟩
  • Emrah Ozensoy, Christian Hess, David Loffreda, Philippe Sautet, D. Wayne Goodman. Formation of a High Coverage (3 × 3) NO Phase on Pd(111) at Elevated Pressures: Interplay between Kinetic and Thermodynamic Accessibility. Journal of Physical Chemistry B, American Chemical Society, 2005, 109 (12), pp.5414 - 5417. ⟨10.1021/jp044264+⟩. ⟨hal-01906935⟩
  • Marie-Laure Bocquet, David Loffreda. Ethene Epoxidation Selectivity Inhibited by Twisted Oxametallacycle: A DFT Study on Ag Surface-Oxide. Journal of the American Chemical Society, American Chemical Society, 2005, 127 (49), pp.17207 - 17215. ⟨10.1021/ja051397f⟩. ⟨hal-01906919⟩
  • D. Loffreda, L. Piccolo, P. Sautet. Surface restructuring under gas pressure from first principles: A mechanism for CO-induced removal of the Au(110)-(1x2) reconstruction. Physical Review B: Condensed Matter and Materials Physics (1998-2015), American Physical Society, 2005, 71, pp.113414. ⟨10.1103/PhysRevB.71.113414⟩. ⟨hal-00013114⟩
  • David Loffreda, Françoise Delbecq, Fabienne Vigné, Philippe Sautet. Catalytic Hydrogenation of Unsaturated Aldehydes on Pt(111): Understanding the Selectivity from First-Principles Calculations. Angewandte Chemie International Edition, Wiley-VCH Verlag, 2005, 44 (33), pp.5279 - 5282. ⟨10.1002/anie.200500913⟩. ⟨hal-01906916⟩
  • Alexandra Milenkovic, David Loffreda, Emmanuelle Schulz, Henry Chermette, Marc Lemaire, et al.. Charge transfer complexes between tetranitrofluorenone and polyaromatic compounds from gasoil: a combined DFT and experimental study. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2004, 6 (6), ⟨10.1039/b313706f⟩. ⟨hal-01907028⟩
  • L. Piccolo, D. Loffreda, F.J. Cadete Santos Aires, C. Deranlot, Y. Jugnet, et al.. The adsorption of CO on Au(111) at elevated pressures studied by STM, RAIRS and DFT calculations. Surface Science, Elsevier, 2004, 566-568, pp.995-1000. ⟨10.1016/j.susc.2004.06.042⟩. ⟨hal-00007376⟩
  • D. Loffreda, Y. Jugnet, F. Delbecq, J.C. Bertolini, P. Sautet. Coverage dependent adsorption of acrolein on Pt(111) from a combination of first principle theory and HREELS study. Journal of Physical Chemistry B, American Chemical Society, 2004, 108, pp.9085-9093. ⟨hal-00007366⟩
  • A.J. Renouprez, J.F. Trillat, G. Bergeret, P. Delichere, J.L. Rousset, et al.. Pd-Mn silica-supported catalysts. 2. Description of the catalytic sites and surface properties for CO and NO chemisorption. Journal of Catalysis, Elsevier, 2001, 198, pp.243-255. ⟨hal-00007064⟩
  • D. Loffreda, F. Delbecq, D. Simon, P. Sautet. Alloying effects on N-O stretching frequency: a density functional theory study of the adsorption of NO on Pd3Mn(100) and (111) surfaces. Journal of Physical Chemistry B, American Chemical Society, 2001, 105, pp.3027-3033. ⟨hal-00007056⟩
  • D. Loffreda, F. Delbecq, D. Simon, P. Sautet. Breaking the NO bond on Rh, Pd and Pd3Mn alloy (100) surfaces: a quantum chemical comparison of reaction paths. Journal of Chemical Physics, American Institute of Physics, 2001, 115, pp.8101-8111. ⟨hal-00007111⟩
  • A. Milenkovic, M. Macaud, E. Schulz, T. Koltai, D. Loffreda, et al.. How could organic synthesis help the understanding of the problems of deep hydrodesulfurization of gasoils ?. Comptes rendus de l’Académie des sciences. Série IIc, Chimie, Elsevier, 2000, pp.459-463. ⟨hal-00007031⟩
  • A. Milenkovic, E. Schulz, V. Meille, D. Loffreda, M. Forissier, et al.. Selective elimination of akyldibenzothiophenes from gas oil by formation of insoluble charge-transfer complexes. Energy & Fuels, American Chemical Society, 1999, 13, pp.881-887. ⟨hal-00006833⟩
  • D. Loffreda, D. Simon, P. Sautet. Dependence of stretching frequency on surface coverage and adsorbate-adsorbate interactions: a density-functional theory approach of CO on Pd (111). Surface Science, Elsevier, 1999, 425, pp.68-80. ⟨hal-00006904⟩
  • D. Loffreda, D. Simon, P. Sautet. Molecular and dissociative chemisorption of NO on palladium and rhodium (100) and (111) surfaces: a density-functional periodic study. Journal of Chemical Physics, American Institute of Physics, 1998, 108, pp.6447-6457. ⟨hal-00006720⟩
  • D. Loffreda, D. Simon, P. Sautet. Vibrational frequency and chemisorption site: a DFT-periodic study of NO on Pd(111) and Rh(111) surfaces. Chemical Physics Letters, Elsevier, 1998, 291, pp.15-23. ⟨hal-00006680⟩

Conference papers34 documents

  • E. Gaudry, C. Chatelier, K. Anand, P. Scheid, L. Piccolo, et al.. Complex intermetallics with cluster-based bulk structures: factors governing their surface structures and properties. ICQ14, 14th International Conference on Quasicrystals, May 2019, Kransjska Gora, Slovenia. ⟨hal-02158341⟩
  • Chen-Hui Chan, Elise Dumont, David Loffreda. Theoretical Study of Hydrated Gold Nanoparticles for Radiotherapy Applications. Colloque du GDR SOLVATE, Feb 2019, Lyon, France. ⟨hal-02120241⟩
  • Chen-Hui Chan, Elise Dumont, David Loffreda. Theoretical Study of Hydrated Gold Nanoparticles for Radiotherapy Applications. Colloque du GDR NanOperando, Nov 2018, Lyon, France. ⟨hal-02120238⟩
  • David Loffreda. An Introduction to DFT Models of Metallic Nanoparticles: Applications from Synthesis to Reactivity. CECAM Workshop on Metal Nanoparticles, Dec 2018, Grenoble, France. ⟨hal-02120049⟩
  • David Loffreda. An Introduction to DFT Models of Metallic Nanoparticles: Applications from Synthesis to Reactivity. Cours invité. ENSCP, Feb 2018, Paris, France. ⟨hal-02120047⟩
  • David Loffreda. An Introduction to DFT Models of Metallic Nanoparticles: Applications from Synthesis to Reactivity. Séminaire invité, Jul 2018, Sorbonne Université Paris, France. ⟨hal-02120048⟩
  • Chen-Hui Chan, Elise Dumont, David Loffreda. Theoretical Study of Hydrated Gold Nanoparticles for Radiotherapy Applications. DocScilor, Jun 2017, Nancy,, France. ⟨hal-02120243⟩
  • Mathilde Iachella, Rodrigo Ferreira de Morais, David Loffreda. How to sort regular-alloyed, core-shell and skin-heart AuCu bimetallic nanoparticles from a DFT approach?. ECOSS32-2016, Aug 2016, Grenoble, France. ⟨hal-02120221⟩
  • David Loffreda. Composition-Stability Relations for AuCu and PtNi Nanoalloys. Séminaire invité, Sep 2016, Université de Nantes, France. ⟨hal-02120045⟩
  • David Loffreda. Composition-Stability Relations for AuCu and PtNi Nanoalloys. Séminaire invité, Nov 2016, Université de Toulouse, France. ⟨hal-02120046⟩
  • Mathilde Iachella, Rodrigo Ferreira de Morais, David Loffreda. How to sort regular-alloyed, core-shell and skin-heart AuCu bimetallic nanoparticles from a DFT approach?. TAILOR-2016, Mar 2016, Fontainebleau,, France. ⟨hal-02120223⟩
  • Mathilde Iachella, Rodrigo Ferreira de Morais, David Loffreda. How to sort regular-alloyed, core-shell and skin-heart AuCu bimetallic nanoparticles from a DFT approach?. CAFC11-2016, Sep 2016, Lyon, France. ⟨hal-02120224⟩
  • David Loffreda. Devising More Efficient Pt Catalysts for Fuel Cell Applications from a First-Principle Approach. 9ème Journée de Chimie de Coordination en Rhône-Alpes, Apr 2016, Grenoble, France. ⟨hal-02120043⟩
  • David Loffreda. Modélisation, classification et hiérarchisation de nanoparticules métalliques par une approche atomistique de type DFT. Ecole thématique Or-Nano 2016, Jun 2016, Cap d'Agde, France. ⟨hal-02120044⟩
  • Mathilde Iachella, Axel Wilson, Geoffroy Prévot, David Loffreda. Adsorption and diffusion of gold and copper atoms on pristine, reduced and hydrated TiO2 (110) surfaces from DFT calculations. GeCat-2015, May 2015, Obernai, France. ⟨hal-02120148⟩
  • Mathilde Iachella, Axel Wilson, Geoffroy Prévot, David Loffreda. How to model at the atomic scale the nucleation of supported nanoparticles. Nano Nano-2015, Jun 2015, Campus Lyon Tech de la Doua, Villeurbanne, France. ⟨hal-02120147⟩
  • Celine Dupont, Y. Jugnet, F. Delbecq, D. Loffreda. Theoretical evidence of Pt3 Sn(111) efficiency for fuel cells. 12th International Conference on Theoretical Aspects of Catalysis, 2008, Varna, Bulgaria. ⟨hal-00308646⟩
  • A. Valcarcel, D. Loffreda, F. Delbecq, L. Piccolo. On the structure of the Pd8Ni92(110) catalytic surface. Journées Surfaces et Interfaces, JSI, 2007, Paris, France. ⟨hal-00207684⟩
  • Celine Dupont, Y. Jugnet, F. Delbecq, D. Loffreda. Recent Advances in PROX: Vibrational Characterization and Reactivity on the Pt3Sn(111) Surface. Chir@Surf CECAM Workshop, Chirality and molecular recognition at surfaces, 2007, Lyon, France. pp.1-3 octobre 2007. ⟨hal-00196811⟩
  • L. Piccolo, D. Loffreda. Pourquoi l'alliage Pd-Au est plus sélectif que Pd pur en hydrogénation de diènes ? une étude expérimentale et théorique de chimie des surfaces. Journée d'inauguration de l'Institut de Chimie de Lyon, 2007, Villeurbanne, France. ⟨hal-00207710⟩
  • L. Piccolo, A. Piednoir, J. C. Bertolini, D. Loffreda, F. Delbecq. Why Pd-Au is more selective than Pd in the catalytic hydrogenation of 1,3-butadiene: a surface-science study. Chir@Surf CECAM Workshop, Chirality and molecular recognition at surfaces, 2007, Lyon, France. pp.1-3 octobre 2007. ⟨hal-00196819⟩
  • A. Valcarcel, D. Loffreda, F. Delbecq, L. Piccolo. Interaction de l'hydrogène avec des surfaces de palladium pur ou allié au nickel. GECAT-GFZ 2007, 2007, La Grande Motte, France. ⟨hal-00206183⟩
  • J. Haubrich, D. Loffreda, F. Delbecq, Y. Jugnet, P. Sautet, et al.. Characterization of complex adsorption structures of multifunctional molecules by joint experimental and theoretical studies: unsaturated aldehydes on Pt(111) and Pt-Sn surface alloys. 24th European Conference on Solid Surfaces, ECOSS 24, 2006, Paris, France. 4-8 septembre. ⟨hal-00101867⟩
  • Celine Dupont, D. Loffreda, Y. Jugnet. CO chemisorption on Pt3Sn(111)-p(2x2): a combined HREELS and DFT study. 24th European Conference on Solid Surfaces, ECOSS 24, 2006, Paris, France. 4-8 septembre. ⟨hal-00101899⟩
  • Celine Dupont, Y. Jugnet, D. Loffreda. Theoretical evidence of PtSn alloy efficiency for CO oxidation. ICTAC, 11th International Conference ofn theoretical aspects of Catalysis, 2006, Schmochwitz-Berlin, Germany. pp.11-14 juin. ⟨hal-00101881⟩
  • J. Haubrich, D. Loffreda, F. Delbecq, Y. Jugnet, P. Sautet, et al.. 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. Worclaw-Bonn worshop on surface Physics and Chemistry, 2006, Worclaw, Poland. ⟨hal-00142129⟩
  • Celine Dupont, Y. Jugnet, D. Loffreda. Theoretical evidence of PtSn alloy efficiency for CO oxidation. ICTAC, 11th International Conference on theoretical aspects of Catalysis, 2006, Berlin, Germany. ⟨hal-00142122⟩
  • J. Haubrich, D. Loffreda, F. Delbecq, Y. Jugnet, P. Sautet, et al.. 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. Ameriacn Vacuum congress (AVS), 2005, Boston, United States. ⟨hal-00142132⟩
  • D. Loffreda, L. Piccolo, F.J. Cadete Santos Aires, C. Deranlot, Y. Jugnet, et al.. In situ characterization of the CO/Au catalytic system: a dialogue between experiment and theory. Réunion Annuelle du GdR 'Dynamique Moléculaire Appliquée à la Catalyse', 25/11/03 - 27/11/03, 2003, Lyon, France. ⟨hal-00011081⟩
  • A.J. Renouprez, J.F. Trillat, G. Bergeret, J.L. Rousset, D. Loffreda. Elimination de NO sur catalyseur Pd-Mn élaboré de façon contrôlée. GECAT 2002, 27/05/02 - 30/05/02, 2002, Aussois, France. ⟨hal-00011057⟩
  • D. Loffreda, D. Simon, P. Sautet. Breaking NO on a transition metal surface: a DFT comparison of Rh, Pd and Pd-Mn alloy. Discussion Meeting on Catalysis from First Principles, 5/07/00 - 8/07/00, 2000, Lyon, France. ⟨hal-00011484⟩
  • D. Loffreda, D. Simon, P. Sautet. Relation entre la fréquence d'élongation et les sites d'adsorption de la molécule CO sur la surface de Pd(111)... Une approche DFT. 1ère Réunion des Physico-Chimistes Théoriciens Rhône-Alpes, 9/03/99 - 9/03/99, 1999, Villeurbanne, France. ⟨hal-00010436⟩
  • D. Loffreda, D. Simon, P. Sautet. 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. 6ème Réunions des Chimistes Théoriciens Français, 13/10/98 - 16/10/98, 1998, Villeneuve d'Ascq, France. ⟨hal-00010640⟩
  • D. Loffreda, D. Simon, P. Sautet. Is NO bridge on Pd and Rh(111) ? Relation between vibrational frequency and chemisorption site. 7th International Conference on Theoretical Aspects of Heterogeneous Catalysis, 25/08/98 - 28/08/98, 1998, Cambridge, United Kingdom. ⟨hal-00010688⟩

Conference poster3 documents

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