En résumé

Pascal Raybaud est Chercheur en modélisation moléculaire appliquée à la catalyse et Adjoint Scientifique de la Direction Catalyse, Biocatalyse et Séparation d’IFP Energies nouvelles (IFPEN). Il est titulaire de la chaire industrielle de Design rationnel pour la Catalyse (ROAD4CAT). Il est membre du Comité Editorial de Journal of Catalysis, journal international à comité de lecture. 

Il est diplômé de l'École Nationale Supérieure des Mines de Nancy et d’IFP School (1995). En 1998, il a obtenu un Doctorat en chimie de l’Univ. Technique de Vienne, de Sorbonne Université et d’IFPEN sous la co-supervision des Profs. J. Hafner et B. Silvi et du Dr. H. Toulhoat. En 2009, il a obtenu son Habilitation à Diriger les Recherches (HDR). En 2010, il a reçu le Prix de la Division Catalyse de la Société Chimique de France.

Combinant approches de modélisation moléculaire et expérimentations, ses travaux de recherche visent à la rationalisation à l’échelle atomique des catalyseurs hétérogènes (sulfures de métaux de transition, oxydes, métaux…) depuis leur préparation jusqu’à leur réactivité. Il explore de nouvelles voies de recherche basées sur la conception rationnelle assistée par modélisation moléculaire de catalyseurs innovants. Il a développé divers centres d’intérêts scientifiques : chimie quantique, science de surface, catalyse (homogène et hétérogène), physico-chimie, modélisation cinétique, stockage d’hydrogène et photocatalyse.

 

Projets

P. Raybaud est actuellement co-organisateur d'un Short Symposium “Quantum simulation combined with machine learning for catalysis” qui se déroulera durant le 18ème Congrès International de la Catalyse, à Lyon, du 14 au 19 Juillet 2024. 

Depuis 2018, P. Raybaud est titulaire de la Chaire Industrielle “RatiOnAl Design for CATalysis (ROAD4CAT)”, associant IFPEN, l’Univ. de Lyon, le laboratoire de Chimie de l’ENS de Lyon et le CNRS.  La chaire est financée par les 4 partenaires et par l’IDEXLYON porté par l’Univ. de Lyon. En plus d’un programme d’enseignement de Master, le programme de recherche de ROAD4CAT vise à étudier la genèse et la réactivité de catalyseurs et photocatalyseurs hétérogènes par simulation quantique avancée. 

2014-2018: Coordinateur  du projet “Solid Liquid Interfaces at a Molecular Scale for Catalysis (SLIMCAT)” financé par l’Agence Nationale de la Recherche (ANR-14-CE08-0019) associant 5 partenaires. http://www.slimcat.fr

2007–2008: Coordinateur du projet "Absorbants Légers d'Hydrogène pour Applications MObiles (ALHAMO)" financé par l’Agence Nationale de la Recherche (ANR-06-PANH-019), associant 6 partenaires.

Enseignements: Cours de “Chimie Industrielle” dans le Master “Sciences de la Matière” de l’ENS Lyon et de l’Univ. Claude Bernard Lyon (UCBL). Cours « Approches quantiques appliquées à la réactivité catalytique » dans le Master « Catalyse » de l’ENS Lyon et de l’UCBL.

Publications

Pascal Raybaud est co-auteur de 145 articles scientifiques publiés dans journaux soumis à comité de lecture et de 12 brevets. Son indice-h est de 53 (WOS). Il est co-éditeur d’un ouvrage s’intitulant “Catalysis by Transition Metal Sulfides: from Molecular Simulation to Industrial Applications" publié aux Editions Technip (France) en 2013.

Liste non exhaustive de publications:

2023

 

47. Computing Surface Reaction Rates by Adaptive Multilevel Splitting Combined with Machine Learning and Ab Initio Molecular Dynamics.” T. Pigeon, G. Stoltz, M. Corral-Valero, A. Anciaux-Sedrakian, M. Moreaud, T. Lelièvre, P. Raybaud. Journal of Chemical Theory and Computation. 2023

46. Structure, Location, and Spatial Proximities of Hydroxyls on γ-Alumina Crystallites by High-Resolution Solid-State NMR and DFT Modeling: Why Edges Hold the Key.” ATF. Batista, T. Pigeon, J. Meyet, D. Wisser, M. Rivallan, D. Gajan, L. Catita, F. Diehl, A-S. Gay, C. Chizallet, A. Lesage, P. Raybaud. ACS Catalysis 13 (2023) 6536–6548

45. "PtOxCly(OH)z(H2O)n Complexes under Oxidative and Reductive Conditions: Impact of the Level of Theory on Thermodynamic Stabilities." A. Hellier, C. Chizallet, P. Raybaud. ChemPhysChem (2023) e202200711.

44. "High-throughput experimentation based kinetic modeling of selective hydrodesulfurization of gasoline model molecules catalyzed by CoMoS/Al2O3." E. Galand, F. Caron, E. Girard, A. Daudin, M. Rivallan, P. Raybaud, J-M. Schweitzer, Y. Schuurman. Catalysis Science & Technology 13 (2023) 1777-1787.

2022

43. "Electronic Structures of the MoS2/TiO2(Anatase) Heterojunction: Influence of Physical and Chemical Modifications at the 2D- or 1D-Interfaces." R. Favre, P. Raybaud, T. Le Bahers, Phys. Chem. Chem. Phys. 24 (2022) 2646-2655.

42. "Tailoring the Optoelectronic Properties and Dielectric Profiles of Few-Layer S-Doped MoO3 and O-Doped MoS2 Nanosheets: A First-Principles Study." M. Shahrokhi, T. Le Bahers, P. Raybaud, Phys. Chem. Chem. Phys. 24 (2022) 25440-25451.

41. "Genesis of MoS2 from Model-Mo-Oxide Precursors Supported on γ-Alumina." A. Sahu, S. Steinmann, P. Raybaud. Journal of Catalysis 408 (2022) 303-315.

40. “Revisiting γ-alumina surface models through the topotactic transformation of boehmite surfaces.” Pigeon, T.; Chizallet, C.; Raybaud, P. Journal of Catalysis 405 (2022) 140-151.

39. "Stability of Pt10Sn3 clusters Supported on γ-Al2O3 in Oxidizing Environment: A DFT Comparison of Alloying and Size Effects." M. Shahrokhi, C. Chizallet, D. Loffreda, P. Raybaud. ChemCatChem (2022) e202201089.

38. "Evidence for H2-Induced Ductility in a Pt/Al2O3 Catalyst." E. Vottero, M. Carosso, A. Ricchebuono, M. Jiménez-Ruiz, R. Pellegrini, C. Chizallet, P. Raybaud, E. Groppo, A. Piovano. ACS Catalysis 12 (2022) 5979-5989.

37. "Evaluating Acid and Metallic Site Proximity in Pt/γ-Al2O3–Cl Bifunctional Catalysts through an Atomic Scale Geometrical Model." A.T.F. Batista, C. Chizallet, F. Diehl, A.-L. Taleb, A.-S. Gay, O. Ersen, P. Raybaud. Nanoscale 14 (2022) 8753-8765.

36. "Monomolecular Mechanisms of Isobutanol Conversion to Butenes Catalyzed by Acidic Zeolites: Alcohol Isomerization as a Key to the Production of Linear Butenes." M. Gešvandtnerová, T. Bučko,  P. Raybaud, C. Chizallet. Journal of Catalysis 413 (2022) 786-802.

35. "Multiscale Modeling as a Tool for the Prediction of Catalytic Performances: The Case of n-Heptane Hydroconversion in a Large-Pore Zeolite." J.M. Schweitzer, J. Rey, C. Bignaud, T. Bucko, P. Raybaud, M. Moscovici-Mirande, F. Portejoie, C. James, C. Bouchy, C. Chizallet. ACS Catalysis (2022), 1068-1081.

2021

34. "Thermokinetic and Spectroscopic Mapping of Carbon Monoxide Adsorption on Highly Dispersed Pt/γ-Al2O3." A. Sangnier, E. Genty, M. Iachella, P. Sautet, P. Raybaud, M. Matrat,
C. Dujardin, C. Chizallet. ACS Catalysis (2021) 13280-13293. 

33. "Hydrogenolysis and β–elimination mechanisms for C-S bond scission of dibenzothiophene on CoMoS edge sites." A. S. Dumon, A. Sahu, P. Raybaud. Journal of Catalysis (2021) 32-42. 

32. "Structural Characterization of Phosphate Species Adsorbed on γ-Alumina by Combining DNP Surface Enhanced NMR Spectroscopy and DFT Calculations." A. Hühn, D. Wisser, M. Corral Valero, T. Roy, M. Rivallan, L. Catita, A. Lesage, C. Michel, P. Raybaud. ACS Catalysis 11 (2021) 11278-11292. 

31. "2D MoO3–xSx/MoS2 van der Waals Assembly: A Tunable Heterojunction with Attractive Properties for Photocatalysis." M. Shahrokhi, P. Raybaud, T. Le Bahers. ACS Applied Materials & Interfaces 13 (2021) 36465-36474. 

2020

30. "Prediction of optimal catalysts for a given chemical reaction." H. Toulhoat, P. Raybaud. Catalysis Science & Technology 10 (2020) 2069-2081. 

29. "Size-Dependent Structural, Energetic, and Spectroscopic Properties of MoS3 Polymorphs." A. Sahu, S. N. Steinmann, P. Raybaud. Crystal Growth Design 20 (2020) 7750–7760. 

28. "On the understanding of the optoelectronic properties of S-doped MoO3 and O-doped MoS2 bulk systems: a DFT perspective." M Shahrokhi, P Raybaud, T Le Bahers. Journal of Materials Chemistry C 8 (2020) 9064-9074. 

27. "Dynamic Features of Transition States for β‐Scission Reactions of Alkenes over Acid Zeolites Revealed by AIMD Simulations" J. Rey, C. Bignaud, P. Raybaud, T. Bučko, C. Chizallet. Angewandte Chemie Int. Ed. 132 (2020) 19100-19104. 

26. "Computational chemistry approaches for the preparation of supported catalysts: Progress and challenges." M. C. Valero, P Raybaud. Journal of Catalysis 391 (2020) 539-547. 

25. Atomic Scale Insight into the Formation, Size, and Location of Platinum Nanoparticles Supported on γ‑Alumina. A.T. F. Batista, W. Baaziz, A-L. Taleb, J. Chaniot, M. Moreaud, C. Legens,  A. Aguilar-Tapia, O. Proux, J-L. Hazemann, F. Diehl, C. Chizallet, A-S. Gay, O. Ersen, P. Raybaud. ACS Catalysis 10 (2020) 4193-4204. 

2019

24. “Beyond gamma-Al2O3 crystallite surfaces: The hidden features of edges revealed by solid-state 1H NMR and DFT calculations.” A.T. F. Batista, D. Wisser, T. Pigeon, D. Gajan, F. Diehl, M. Rivallan, L. Catita, A-S. Gay, A. Lesage, C. Chizallet, P. Raybaud. Journal of Catalysis 378 (2019) 140–143. Priority Communication. 

23. “Combined Experimental and Theoretical Molecular Approach of the Catalytically Active Hydrotreating MoS2 Phases Promoted by 3d Transition Metals.” R. Arancon, M. Saab, A. Morvan, A. Bonduelle-Skrzypczak, A-L. Taleb, A-S. Gay, C. Legens, O. Ersen, K. Searles, V. Mougel, A. Fedorov, C. Copéret, and P. Raybaud. The Journal of Physical Chemistry C 123 (2019) 24659−24669. 

22. ”Competition of Secondary versus Tertiary Carbenium Routes for the Type B Isomerization of Alkenes over Acid Zeolites Quantified by Ab Initio Molecular Dynamics Simulations.” J. Rey, P. Raybaud, C. Chizallet, T. Bucko. ACS Catalysis 9 (2019) 9813−9828. 

1998-2018

21. “Active sites speciation of supported CoMoS phase probed by NO molecule: A combined IR and DFT study.” F. Caron, M. Rivallan, S. Humbert, A. Daudin, S. Bordiga, P. Raybaud. Journal of Catalysis 361 (2018) 62–72. 

20. “An Atomistic Description of the γ‑Alumina/Water Interface Revealed by Ab Initio Molecular Dynamics.” B. F. Ngouana-Wakou, P. Cornette, M. Corral Valero, D. Costa, and P. Raybaud. The Journal of Physical Chemistry C 121 (2017) 10351−10363. 

19. “Improved promoter effect in NiWS catalysts through a molecular approach and an optimized Ni edge decoration.” T. Alphazan, A. Bonduelle-Skrzypczak, C. Legens, Z. Boudene, A-L. Taleb, A-S. Gay, O. Ersen, C. Copéret, P. Raybaud. Journal of Catalysis 340 (2016) 60–65. Priority Communication.  

18. “Quantitative Two-Dimensional (2D) Morphology−Selectivity Relationship of CoMoS Nanolayers: A Combined High-Resolution High-Angle Annular Dark Field Scanning Transmission Electron Microscopy (HR HAADF-STEM) and Density Functional Theory (DFT) Study”. B. Baubet, M. Girleanu, A-S. Gay, A-L. Taleb, M. Moreaud, F. Wahl, V. Delattre, E. Devers, A. Hugon, O. Ersen, P. Afanasiev, P. Raybaud. ACS Catalysis 6 (2016) 1081−1092. 

17. “Tuning the Magnetic Properties of MoS2 Single Nanolayers by 3d Metals Edge Doping.” M. Saab and P. Raybaud. The Journal of Physical Chemistry C 120 (2016) 10691-10697. 

16. “Regioselectivity of Al−O Bond Hydrolysis during Zeolites Dealumination Unified by Brønsted−Evans−Polanyi Relationship”. M-C. Silaghi, C. Chizallet, E. Petracovschi, T. Kerber, J. Sauer, P. Raybaud. ACS Catalysis Letters 5 (2015) 11−15.

15. “Atomic Description of the Interface between Silica and Alumina in Aluminosilicates through Dynamic Nuclear Polarization Surface-Enhanced NMR Spectroscopy and First-Principles Calculations.” M. Valla, A.J. Rossini, M. Caillot, C. Chizallet, P. Raybaud, M. Digne, A. Chaumonnot, A. Lesage, L. Emsley, J.A. van Bokhoven, C. Copéret. Journal of the American Chemical Society 137 (2015) 10710−10719.

14. “Highly Active Nonpromoted Hydrotreating Catalysts through the Controlled Growth of a Supported Hexagonal WS2 Phase”. T. Alphazan, A. Bonduelle-Skrzypczak, C. Legens, A-S. Gay, Z. Boudene, M. Girleanu, O. Ersen, C. Copéret, P. Raybaud. ACS Catalysis 4 (2014) 4320.

13. "H2 induced reconstruction of supported Pt clusters : metal-support interaction versus surface hydride." C. Mager-Maury, G. Bonnard, C. Chizallet, P. Sautet, P. Raybaud, ChemCatChem 3 (2011) 200-207.

12. "Origin of the Enhanced Visible-Light Absorption in N-Doped Bulk Anatase TiO2 from First-Principles Calculations." M. Harb, P. Sautet, and P. Raybaud. The Journal of Physical Chemistry C 115 (2011) 19394–19404.

11. "Potassium silanide (KSiH3): a hydrogen storage materials". J-N. Chottard, Wan Si Tang, P. Raybaud, R. Janot. Chemistry: A European Journal 17 (2011) 12302 – 12309.

10. "In Silico  Prediction of Catalytic Oligomerization Degrees." R. Raucoules, Th. De Bruin, C. Adamo, P. Raybaud. Organometallics Communication  30 (2011) 3911-3914.

9. "Pseudo-bridging Silanols as Versatile Brønsted Acid Sites of Amorphous Aluminosilicates Surfaces" C. Chizallet, P. Raybaud. Angewandte Chemie International Edition 48 (2009) 2891-2893.

8. "Mixed Sites and Promoter Segregation: a DFT Study of the Manifestation of the Le Chatelier's Principle for the Co(Ni)MoS Active Phase in Reaction Conditions." E. Krebs, B. Silvi, P. Raybaud. Catalysis Today 130 (2008) 160-169.

7. "Edge wetting Effects of gamma-Al2O3 and Anatase-TiO2 Supports by MoS2 and CoMoS Active Phases: a DFT study." D. Costa, C. Arrouvel, M. Breysse, H. Toulhoat, P. Raybaud. Journal of Catalysis 246 (2007) 325-343.

6. "Hemilabile Ligand Induced Selectivity: a DFT Study on Ethylene Trimerization Catalyzed by Titanium Complexes." T. J. M. De Bruin, L. Magna, P. Raybaud, H. Toulhoat. Organometallics 22 (2003) 3404-3413.

5. "Kinetic Interpretation of Catalytic Activity Patterns based on Theoretical Chemical Descriptors." H. Toulhoat, P. Raybaud. Journal of Catalysis 216 (2003) 63.

4. "Promoter Sensitive Shapes of Co(Ni)MoS Nanocatalysts in Sulfo-Reductive Conditions." H. Schweiger, P. Raybaud, H. Toulhoat, Journal of Catalysis 212 (2002) 33-38.

3. "Hydroxyl Groups on gamma-Alumina Surfaces : a DFT Study." M. Digne, P. Sautet, P. Raybaud, P. Euzen, H. Toulhoat, Journal of Catalysis 211 (2002) 1-5. Priority Communication.

2. "Ab initio Study of the H2-H2S/MoS2 Gas-Solid Interface: the Nature of the Catalytically Active Sites." P. Raybaud, J. Hafner, G. Kresse, S. Kasztelan, H. Toulhoat. Journal of Catalysis 189 (2000) 129 .

1. "The Adsorption of Thiophene on the Catalytically Active Edge-Surface of MoS2: an Ab-initio Local-Density-Functional Study." P. Raybaud, J. Hafner, G. Kresse, H. Toulhoat. Physical Review Letters 80 (1998) 1481.