https://www.ens-lyon.fr/CHIMIE https://www.ens-lyon.fr/CHIMIE/laboratory/directory/boukeke-thomas 2024-03-29T13:43:14Z PloneAnnuaireContact https://www.ens-lyon.fr/CHIMIE/laboratory/directory/cancade-mathieu 2023-10-30T15:49:54Z PloneAnnuaireContact https://www.ens-lyon.fr/CHIMIE/laboratory/directory/chimarro-contreras-andrea 2025-10-02T19:56:01Z PloneAnnuaireContact https://www.ens-lyon.fr/CHIMIE/laboratory/directory/cocut-andrea 2025-12-22T21:51:56Z PloneAnnuaireContact https://www.ens-lyon.fr/CHIMIE/laboratory/directory/costa-gomes-margarida 2018-07-26T17:04:36Z PloneAnnuaireContact https://www.ens-lyon.fr/CHIMIE/laboratory/directory/da-rosa-andre-jose 2026-10-04T21:33:20Z PloneAnnuaireContact https://www.ens-lyon.fr/CHIMIE/laboratory/directory/depraetere-guillaume 2023-02-22T10:38:05Z PloneAnnuaireContact https://www.ens-lyon.fr/CHIMIE/laboratory/directory/dong-wei CV   Publications Selectionnées Liste de publications sélectionnées : 1) W. Dong, Nature Communications, 14, 1824 (2023). Nanoscale thermodynamics needs the concept of a disjoining chemical potential. 2) W. Dong, T. Franosch and R. Schilling, Communications Physics, 6, 161 (2023). Thermodynamics, statistical mechanics and the vanishing pore width limit of the confined fluids. 3) W. Dong, Actualité Chimique N° 478 (Novembre, 2022). Tensions superficielles à l’échelle nano. 4) C.Z. Qiao, S.L. Zhao and W. Dong, J. Molecular. Liquids, 367, 120507 (2022). Augmented Scaled Particle Theory for a Hard Disk Fluid. 5) I. F. Peludhero, A. Gutiérrez-Gonzalez, W. Dong, R. D. Beck and H. B. Busnengo, J. Phys. Chem. C 125, 11904 (2021). Dissociative sticking probability of methane on Pt(110)-(2×1). 6) W. Dong, PNAS, 118, e2019873118 (2021). Thermodynamics of interfaces extended to nanoscales by introducing integral and differential surface tensions. 7) R. Moiraghi, A. Lozano, E. Peterson, A. Utz, W. Dong and H.B. Busnengo, J. Phys. Chem. Lett. 11, 2211 (2020). Nonthermalized precursor-mediated dissociative chemisorption at high catalysis temperatures. 8) C.Z. Qiao, S.L. Zhao, H.L. Liu and W. Dong, J. Phys. Chem. B 124, 1207 (2020). Augmented Scaled Particle Theory. 9) G.N. Seminara, I. Peludhero, W. Dong, A.E. Martinez and H.F. Busnengo, Topics in Catalysis, 62, 1044 (2019). Molecular Dynamics Study of Molecular and Dissociative Adsorption Using System-Specific Force Fields Based on Ab Initio Calculations: CO/Cu(110) and CH4 /Pt(110). 10) C.Z. Qiao, S.L. Zhao, H.L. Liu and W. Dong, Langmuir, 35, 3840 (2019). Connect the Thermodynamics of Bulk and Confined Fluids: Confinement-Adsorption Scaling. 11) W. Dong and X.S. Chen, Sci. China - Phys. Mech. Astron. 61, 070501 (2018). Scaled particle theory for bulk and confined fluids: A review. 12) F.L. Tian, T.T. Yue, W. Dong, X. Yi and X.R. Zhang, Phys. Chem. Chem. Phys. 20, 3474 (2018). Size-dependent formation of membrane nanotubes: continuum modeling and molecular dynamics simulations. 13) C.Z. Qiao, S.L. Zhao, H.L. Liu and W. Dong, J. Chem. Phys. 146, 234504 (2017). Fluids in porous media. IV. Quench effect on chemical potential. 14) W. Chen, S.L. Zhao, M. Holovko, X.S. Chen and W. Dong, J. Phys. Chem. B 120, 5491 (2016). Scaled particle theory for multicomponent hard sphere fluids confined in random porous media. 15) F.L. Tian, T.T. Yue, W. Dong and X.R. Zhang, Mol. Phys. 114, 2432 (2016). Membrane tube pearling induced by a coupling of osmotic pressure and nanoparticle adhesion. 16) A. Lozano, X.J. Shen, R. Moiraghi, W. Dong and H.B. Busnengo, Surf. Sci. 640, 25 (2015). Cutting a chemical bond with demon’s scissors: Mode- and bond-selective reactivity of methane on metal surfaces. 17) E.V. Vakarin, W. Dong and J.P. Badiali, Physica, 424, 294 (2015). Phase behavior under the average over disorder realization. 18) T. Firmino, R. Marquardt, F. Gatti and W. Dong, J. Phys. Chem. Lett. 5, 4270, (2014). Diffusion Rates for Hydrogen on Pd(111) from Molecular Quantum Dynamics Calculations. 19) F.L. Tian, X.R. Zhang and W. Dong, Phys. Rev. E 90, 052701, (2014). How hydrophobic nanoparticles aggregate in the interior of membranes: A computer simulation. 20) Y.M. Sun, W. Dong and X.H. Yan, J. Chem. Phys. 140, 244703, (2014). Coverage effect on reactivity can be more complicated that what you believe: H2 dissociation on H-precovered Pd(111). 21) Y. Wang, J.G. Solano Canchaya, W. Dong, M. Alcami, H.B. Busnengo and F. Martin, J. Phys. Chem. A 118, 4138, (2014). Chain-Length and Temperature Dependence of Self-Assembled Monolayers of Alkylthiolates on Au(111) and Ag(111) Surfaces. 22) X.J. Shen, A. Lozano, W. Dong, H.B. Busnengo and X.H. Yan, Phys. Rev. Lett. 112, 046101, (2014). Towards bond-selective chemistry from first principles: Methane on metal surfaces. 23) M. Holovko, T. Patsahan and W. Dong, Pure and Applied Chemistry, 85, 115, (2013). Fluids in random porous media: Scaled particle theory. 24) Y. Xiao and W. Dong, Phys. Rev. B 83, 125418 (2011). Molecular dynamics simulation for a complex surface reaction: Coverage effect on H2 dissociation on Pd(111). 25) T. Patsahan, M. Holovko and W. Dong, J. Chem. Phys. 134, 074503 (2011). Fluids in porous media: 3. Scaled particle theory. 26) Y. Xiao, W. Dong and H.F. Busnengo,  J. Chem. Phys. 132, 014704, (2010). Reactive force fields for surface chemical reactions: A case study with hydrogen dissociation on Pd surfaces. 27) M. Holovko and W. Dong, J. Phys. Chem. B 113, 6360 and 16091, (2009). A highly accurate and analytic equation of state for a hard sphere fluid in random porous media. 28) W. Dong,   Condensed Matter Physics 10, 509, (2007). Fluids confined in porous media: An ideal gas in different matrices. 29) W. Dong, V. Krakoviack and S.L. Zhao,   J. Phys. Chem. C 111, 15910, (2007). Fluids confined in porous media: A soft-sponge model. 30) Xianren Zhang, Biaohua Chen, Wei Dong and Wenchuan Wang,  Langmuir 23, 7433, (2007). Surfactant Adsorption on Solid Surfaces: Recognition between Heterogeneous Surfaces and Adsorbed Surfactant Aggregates. 31) S.L. Zhao, W. Dong and Q.H. Liu,   J. Chem. Phys. 127, 144701, (2007). Fluids in porous media: 2. A new model of templated matrices. 32) F.X. Zheng, X.R. Zhang, W.C. Wang and W. Dong, Langmuir 22, 11214, (2006). Adsorption and morphology transition of surfactants on hydrophobic surfaces: A lattice Monte Carlo study. 33) S.L. Zhao, W. Dong and Q.H. Liu,   J. Chem. Phys. 125, 244703, (2006). Fluids in porous media: 1. A hard-sponge model. 34) H.F. Busnengo, M.A. Di Césare, W. Dong and A. Salin, Phys.Rev. B 72, 125411 (2005). Surface temperature effects in dynamic trapping mediated adsorption of light molecules on metal surfaces: H2 on Pd(111) and Pd(110). 35) W. Dong, X. S. Chen and W. M. Zheng, Phys. Rev. E 72, 012201, (2005). Thermodynamic pressure of a fluid confined in a random porous medium. 36) H.F. Busnengo, W. Dong and A. Salin,   Phys. Rev. Lett. 93, 236103, (2004). Trapping, Molecular Adsorption, and Precursors for Nonactivated Chemisorption. 37) N. H. de Leeuw, C. J. Nelson, C. R. A. Catlow, P. Sautet and W. Dong, Phys. Rev. B 69, 045419, (2004). Density-functional theory calculations of the adsorption of Cl at perfect and defective Ag(111) surfaces. 38) J.K. Brennan and W. Dong, Phys. Rev. E  67, 031505, (2003). Molecular simulation of the vapor-liquid phase behavior of Lennard-Jones mixtures in random porous solids. 39) I. Nikitine, W. Dong, H.F. Busnengo and A. Salin, Surf. Sci. 547, 149 (2003). Diffusion of a hydrogen atom on the Pd(111) surface: Quantum transition state packet approach. 40) G. Volpihac, H.F. Busnengo, W. Dong and A. Salin, Surf. Sci. 544, 329 (2003). Scattering of atomic nitrogen on W(100). 41) H.F. Busnengo, E. Pijper, M.F. Somers, G.J. Kroes, A. Salin, R.A. Olsen, D. Lemoine and W. Dong,   Chem. Phys. Lett.   356, 515, (2002). Six-dimensional quantum and classical dynamics study of H2(n=0, J=0) scattering from Pd(111). 42) H.F. Busnengo, C. Crespos, W. Dong, J.C. Rayez and A. Salin, J. Chem. Phys. 116, 9005, (2002). Classical dynamics of dissociative adsorption for a nonactivated system: The role of zero point energy. 43) J.K. Brennan and W. Dong, J. Chem. Phys. 116, 8948, (2002). Phase transitions of one-component fluids adsorbed in random porous media: Monte-Carlo simulations. 44) H.F. Busnengo, W. Dong, P. Sautet and A. Salin, Phys. Rev. Lett. 87, 127601, (2001). Surface temperature dependence of rotational excitation of H2 scattered from Pd(111). 45) C. Crespos, H.F. Busnengo, W. Dong and A. Salin, J. Chem. Phys. 114, 10954, (2001). Analysis of H2 dissociation dynamics on the Pd(111) surface. 46) H. Van Beijeren, W. Dong and L. Bocquet, J. Chem. Phys. 114, 6265, (2001). Diffusion-controlled reactions: A revisit of Noyes theory. 47) H.F. Busnengo, C. Crespos, W. Dong, A. Salin and J.C. Rayez, Phys. Rev. B 63, 041402(R), (2001). Role of orientational forces in nonactivated molecular dissociation on a metal surface. 48) H.F. Busnengo, W. Dong and A. Salin, Chem. Phys. Lett.   320,   328,   (2000). Six-dimentional classical dynamics of H2 dissociative adsorption on Pd(111). 49) H.F. Busnengo, A. Salin and W. Dong, J. Chem. Phys. 112, 7641 (2000). Representation of the 6D potential energy surface for a diatomic molecule near a solid             surface. 50) V. Ledentu, W. Dong and P. Sautet, J. Am. Chem. Soc. 122, 1796 (2000). Heterogeneous catalysis through subsurface sites.  Funding 2012-10-07T20:16:19Z PloneAnnuaireContact https://www.ens-lyon.fr/CHIMIE/laboratory/directory/ers-heigo 2025-02-26T10:00:52Z PloneAnnuaireContact https://www.ens-lyon.fr/CHIMIE/laboratory/directory/giacomelli-andrea 2025-05-30T21:37:58Z PloneAnnuaireContact https://www.ens-lyon.fr/CHIMIE/laboratory/directory/gillet-natacha 2019-10-02T22:05:16Z PloneAnnuaireContact https://www.ens-lyon.fr/CHIMIE/laboratory/directory/gu-mingjun 2023-03-03T14:47:10Z PloneAnnuaireContact https://www.ens-lyon.fr/CHIMIE/laboratory/directory/han-wenhui 2025-05-30T16:50:19Z PloneAnnuaireContact https://www.ens-lyon.fr/CHIMIE/laboratory/directory/han-yuna 2026-09-04T13:24:12Z PloneAnnuaireContact https://www.ens-lyon.fr/CHIMIE/laboratory/directory/ikwa-emmanuel 2024-02-10T23:12:31Z PloneAnnuaireContact https://www.ens-lyon.fr/CHIMIE/laboratory/directory/krakoviack-vincent 2012-11-09T17:21:49Z PloneAnnuaireContact https://www.ens-lyon.fr/CHIMIE/laboratory/directory/laimina-laura 2025-11-15T22:42:14Z PloneAnnuaireContact https://www.ens-lyon.fr/CHIMIE/laboratory/directory/le-bahers-tangui CV   Research   Funding 2013-02-23T20:01:16Z PloneAnnuaireContact https://www.ens-lyon.fr/CHIMIE/laboratory/directory/loffreda-david 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. 2013-02-23T20:06:15Z PloneAnnuaireContact https://www.ens-lyon.fr/CHIMIE/laboratory/directory/menant-sebastien 2026-03-31T15:02:30Z PloneAnnuaireContact https://www.ens-lyon.fr/CHIMIE/laboratory/directory/michel-carine 2013-02-23T20:16:46Z PloneAnnuaireContact https://www.ens-lyon.fr/CHIMIE/laboratory/directory/nikam-divya 2025-12-22T22:11:03Z PloneAnnuaireContact https://www.ens-lyon.fr/CHIMIE/laboratory/directory/oorts-hanne 2024-02-01T21:01:24Z PloneAnnuaireContact https://www.ens-lyon.fr/CHIMIE/laboratory/directory/padua-agilio 2018-07-26T17:01:52Z PloneAnnuaireContact https://www.ens-lyon.fr/CHIMIE/laboratory/directory/philippi-frederik 2024-04-27T20:50:32Z PloneAnnuaireContact https://www.ens-lyon.fr/CHIMIE/laboratory/directory/price-conor 2025-12-22T14:14:49Z PloneAnnuaireContact https://www.ens-lyon.fr/CHIMIE/laboratory/directory/rocha-de-moraes-beatriz 2026-01-31T15:47:28Z PloneAnnuaireContact https://www.ens-lyon.fr/CHIMIE/laboratory/directory/steinmann-stephan CV Stephan Steinmann has received his PhD in 2012 from the Ecole Polytechnique Fédérale de Lausanne, under the supervision of Clémence Corminboeuf. The thesis is entitled “Understanding and Minimizing Density Functional Failures Using Dispersion Corrections”. Benefitting from a grant from the Swiss National Science Foundation, he was part of the group of Weitao Yang at Duke University (Durham, USA), where he was working on approaches beyond semi-local density functionals. A second post-Doc followed under the supervision of Philippe Sautet at the ENS de Lyon, focusing on modelling the influence of the electrochemical potential in heterogeneous electrocatalysis. In 2016, he has obtained an appointment as a CNRS researcher in the “Laboratoire de Chimie” to develop methods for a realistic modelling of electrocatalysis. He is currently co-advising two PhD students and one post-Doc at the “Laboratoire de Chimie”. For a list of publications, please visit ORCiD. Research His main research activities are the application and improvements of methods to model heterogeneous electrocatalysis under realistic conditions. Therefore, the solvent and electrolyte effects are key. An emerging interest revolves around modelling alloy surfaces and kinetic Monte-Carlo. Funding ANR MUSIC (2014-2018, PI): Multiscale Simulations of Bifunctional Catalysts: Application to the Hydrodeoxygenation of Molecules Extracted From Biomass. LIA Funcat (CNRS) : Fundamental catalysis for green chemistry: From well-defined active sites to mechanistic explorations Total (Thèse CIFFRE): Modelling hydrogenations on alloy surfaces           2013-10-01T13:27:06Z PloneAnnuaireContact https://www.ens-lyon.fr/CHIMIE/laboratory/directory/temey-maewenn 2025-12-22T14:18:21Z PloneAnnuaireContact https://www.ens-lyon.fr/CHIMIE/laboratory/directory/toldo-josene-maria 2024-09-01T21:20:19Z PloneAnnuaireContact