___________________
Open PhD Position in Computational Catalysis for Circular Economy (October 2025 - September 2028) : Molecular simulations of the mechanisms involved in the recycling of heterogeneous catalysts. IFPEN-ENS Lyon co-direction.
___________________
Pascal Raybaud is Researcher in molecular modeling applied to catalysis and Scientific Assistant Director in the Catalysis, Biocatalysis and Separation Division at IFP Energies nouvelles (IFPEN). He holds the industrial chair of RatiOnAl Design for CATalysis (ROAD4CAT). He is member of the Editorial Board of Journal of Catalysis, the international peer-reviewed scientific journal in the field of catalysis.
In 1995, he graduated from the École Nationale Supérieure des Mines in Nancy and from IFP School. In 1998, he obtained a PhD in Chemistry jointly from Technical University of Vienna (Austria), Sorbonne University (France) and IFPEN, under the guidance of Profs. J. Hafner, B. Silvi and Dr. H. Toulhoat. By using first-principles calculations, he investigated the nature of active sites of transition metal sulfides catalysts. In 2009, he obtained his accreditation to supervise research from ENS Lyon (ENSL). In 2010, he was awarded the Prize of the French Chemical Society’s Catalysis Division.
Combining molecular modeling approaches with experiments, his main research works are currently devoted to the atomic scale’s rationalization of heterogeneous catalytic materials (transition metal sulfides, oxides, metals) from the preparation to the reactivity. He also investigates new research avenues based on the molecular modeling-assisted rational design of innovative catalysts. He developed various centers of scientific interests: quantum simulation, surface science, homogeneous and heterogeneous catalysis, physical chemistry, kinetic modelling, hydrogen storage, photocatalysis.
P. Raybaud was co-organizer of the Short Symposium “Quantum simulation combined with machine learning for catalysis” which was hold during the 18th International Congress on Catalysis (ICC), in Lyon, in July 14-19, 2024.
Since 2018, P. Raybaud holds the Industrial Chair devoted to the “Rational Design for Catalysis (ROAD4CAT)”, gathering IFPEN, Univ. Lyon, the Chemistry Laboratory of Ecole Normale Supérieure de Lyon (ENS Lyon) and CNRS. The Chair is granted by the 4 partners and IDEXLYON funded by the French National Research Agency (ANR-16-IDEX-0005). In addition to a Master teaching program, the ROAD4CAT research program aims at investigating the genesis and the reactivity of heterogeneous catalysts and photocatalysts by advanced quantum simulation.
2014-2018: Coordinator of the project “Solid Liquid Interfaces at a Molecular Scale for Catalysis (SLIMCAT)” granted by the French National Research Agency (ANR-14-CE08-0019) gathering 5 partners. http://www.slimcat.fr
2007–2008: Coordinator of the project "Light hydrogen sorbants for mobiles applications" granted by the French National Research Agency (ANR-06-PANH-019) gathering 6 partners.
Teaching : Course in “Industrial Chemistry” in the Master of “Sciences de Matière” from ENS Lyon and Univ. Claude Bernard Lyon (UCBL). Course in "Quantum approaches applied to catalytic reactivity" in the Master of “Catalysis” from ENS Lyon and UCBL.
Pascal Raybaud is the co-author of about 150 scientific articles published in peer reviewed journals and 12 patents. His h-index is 57 (WOS). He is the co-editor of one book entitled “Catalysis by Transition Metal Sulfides: from Molecular Simulation to Industrial Applications" published at TECHNIP Editions in 2013.
Selective list of publications:
2024
54. Meeting the Industrial Challenges of CO2 Photocatalytic Reduction: Moving From Molybdenum Disulfides to Oxysulfides Based Materials? S. Roth, A. Bonduelle‐Skrzypczak, C. Legens, P. Raybaud. ChemSusChem 2024, e202400572.
53. Effect of Oxidized Tin Interfacial Atoms on Methylcyclohexane Dehydrogenation Catalyzed by γ-Alumina Supported Platinum Clusters. M. Shahrokhi, C. Chizallet, D. Loffreda, P. Raybaud. ChemCatChem 2024, e202401300.
52. Electrocatalytic Reduction Mechanisms of CO2 on MoS2 Edges Using Grand-Canonical DFT: From CO2 Adsorption to HCOOH or CO. M. Akif Ramzan, R. Favre, S. N. Steinmann, T. Le Bahers, P. Raybaud. J. Phys. Chem. C 128 (2024) 10025-10034.
51. Importance of Dynamic Effects in Isobutanol to Linear Butene Conversion Catalyzed by Acid Zeolites Assessed by AIMD. M. Gešvandtnerová, P. Raybaud, C. Chizallet, T. Bučko. ACS Catal. 14 (2024) 7478−7491.
50. Identification of oxidized platinum single atoms on chlorinated γ–alumina support by density functional theory calculations and X-ray absorption spectroscopy. A. Hellier, ATF Batista, C. Legens, AA. Tapia, O. Proux, J-L. Hazemann, A-S. Gay, Y. Joly, C. Chizallet, P. Raybaud. Journal of Catalysis 429 (2024) 115212.
2023
49. Electrochemical Potential-Dependent Stability and Activity of MoS3 during the Hydrogen Evolution Reaction. N. Abidi, A. Sahu, P. Raybaud, S.N. Steinmann. ACS Catalysis 13 (2023) 15290-15300.
48. 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. 19 (2023) 3538-3550
47. 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
46. Assessing Low-Cost Computational Methods against Structural Properties and Size Effects of Pt nanoparticles. A. Ricchebuono, E. Vottero, A. Piovano, E. Groppo, P. Raybaud, C. Chizallet. The Journal of Physical Chemistry C 127 (2023) 18454-18465.
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.