LOFFREDA David

• Grade/Status : Directeur de Recherches
• Institution : ENS de Lyon
• Building : M6
• Office : M6.037
• Phone : +334.72.72.88.43
  
• Fax : +334.72.72.88.60
• E-mail : David.Loffreda
• Axe : Chimie Théorique (CT)

• CV

  David Loffreda obtained a PhD in Theoretical Chemistry and Heterogeneous Catalysis in 1999 from The University Claude Bernard Lyon 1, Villeurbanne, France (University of Lyon), under the supervision of Professor Philippe Sautet (University of California, Los Angeles, USA). Following this he worked as a post-doctoral researcher at SISSA, Trieste, Italy during two years (2000-2001) and under the supervision of Professors Stefano Baroni and Stefano de Gironcoli. He was appointed as a CNRS Researcher in October 2001 at IRCELYON, Villeurbanne, France, with the following topic: "Theoretical description of reactivity in heterogenous catalysis". In 2004 he moved to Ecole Normale Supérieure de Lyon, France, once the laboratory of chemistry (UMR CNRS 5182) has been founded. Since 2015 he has been a CNRS Research Director, heading the Theory group of this Laboratory.

  Throughout those years, his main activities have covered the following research themes:
  • Theoretical modeling of chemical reactivity at complex interfaces
  • Metallic nanoparticles and alloys, reducible oxide and graphitic supports
  • Density functional theory (DFT), DFT+U approaches (reducible oxides)
  • Ab initio molecular dynamics of Born-Oppenheimer type (AIMD, BOMD)
  • Micro-kinetic modeling
  • Simulation of vibrational and electronic spectroscopies (RAIRS, HREELS, XPS)

  A list of his publications can be found here.

  Research

  Among his research activities, a key step is the theoretical description of chemical reactivity at complex interfaces, in particular in heterogenous catalysis and electrochemistry more recently. His research works have dealt with economical and societal questions related to sustainable development, energy and environment (PEM fuel cells, selected and fine chemistry).
  To develop his research activities, he has been using and developing theoretical models with density functional theory, in particular in periodic boundary conditions (DFT-PBC) with the VASP software.
  Since the last five years, he has been working on theoretical explicit models related to the reactivity of catalysts such as metallic nanoparticles (pur metals, Pt, Pd, Rh, Ir, Ni, Au, Cu, Ag and alloys) at a scale of 2 nanometers (hundreds of atoms), either in the gaseous environment of the reactants (oxygen, hydrogen, carbon monoxide, unsaturated aldehydes etc), or by considering the catalyst environment (such as the solvant, liquid water, or the support, reducible oxides ceria CeO2 and titania rutile TiO2 or graphite).
  The objectives of his research works are manifold:
  [understanding] model the catalytic system in operando conditions (realistic models) aiming to understand the surface intermediates and the reaction mechanisms
  [innovation] establish scaling relationships from those intermediates and design new and more active and selective catalysts
  [validation] compare the theoretical predictions and results with experimental measurements
  Since the beginning of his academic carrier, he has participated to numerous research contracts and has been collaborating with many other researchers, theoreticians, as well as experimentalists.

  Funding

  National research contract, ANR DYQUMA
  European Contract, PUMA MIND, JTI/FCH/JU
  Patent n°11 57015, 01/08/2011, Catalyseur nanostructure en PTXMY pour piles PEMFC à haute activité et à production modérée de H2O2, A. Franco, R. Ferreira de Morais, D. Loffreda, P. Sautet.