Publications and communications
Publications
- “Surface speciation of Co at the alumina/water interface : a surface EXAFS study”. C. Schlaup, E. Fonda, X. Carrier. In preparation.
- Sorption behavior of Co(II)-γ-alumina system in the presence of organic additives, M. Ali Ahmad, J. Zajac, B. Prelot B., J. Colloid Interf. Sci. 535 (2019), 182-194, DOI: 10.1016/j.jcis.2018.09.091.
- Theoretical Insights into the Interaction of Oxygenated Organic Molecules and Cobalt(II) Precursor with γ‑Al2O3 Surfaces. B. F. Ngouana-Wakou, M. Corral Valero, P. Raybaud. J. Phys. Chem. C. 2018, 122, 19560 −19574. DOI: 10.1021/acs.jpcc.8b05071
- 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. J. Phys. Chem. C 121 (2017) 10351−10363. DOI: 10.1021/acs.jpcc.7b00101
- In-situ Cobalt speciation on g-Al2O3 in presence of carboxylate ligands in supported catalyst preparation. A. Davantès, C. Schlaup, X. Carrier, M. Rivallan, G. Lefèvre. J. Phys. Chem. C 121 2017, 21461-21471. DOI: 10.1021/acs.jpcc.7b06559
- P-M. Gassin, G. Martin-Gassin, B. Prelot and J. Zajac , How to distinguish various components of the SHG signal recorded from the solid/liquid interface?, Chem. Phys. Lett. 2016, 664, 50-55 DOI: 10.1016/j.cplett.2016.09.081
- Tuning the Metal–Support Interaction by Structural Recognition of Cobalt-Based Catalyst Precursors.” K. Larmier, C. Chizallet, P. Raybaud. Angew. Chem. Int. Ed. 2015, 54, 6824 –6827. DOI: 10.1002/anie.201502069. Publication classée “Highly Important Paper”. “Highlight” - Hydrocarbon Processing (July 2015).
Communications
- S. Pezzotti, L. Potier, D.R. Galimberti, F. Siro Brigiano, F. Creazzo, M.P. Gaigeot, “Mineral/water interfaces characterized by Ab Initio Molecular Dynamics: making the link between structure and SFG vibrational spectroscopy.” Solid-Liquid Interfaces : Challenging Molecular Aspects for Industrial Applications, Rueil Malmaison (France), 2018
- G. Martin-Gassin, P. M. Gassin, S. Bellini, B. Prelot, J. Zajac. “Second harmonic scattering: a tool to study at the nanometer-scale the molecular adsorption at materials interfaces.” Solid-Liquid Interfaces : Challenging Molecular Aspects for Industrial Applications, Rueil Malmaison (France), 2018
- B. F. Ngouana Wakou, M. Corral Valero, P. Raybaud. « Ab initio molecular dynamics of acetic acid and ethylene glycol at the water/γ-alumina interface.” Solid-Liquid Interfaces : Challenging Molecular Aspects for Industrial Applications, Rueil Malmaison (France), 2018
- G. Lefèvre, A. Davantès, C. Schlaup, X. Carrier, M. Rivallan. « An in-situ spectroscopic study at the solid-liquid interface of co-adsorption of co-carboxylate complexes on gamma alumina.” Solid-Liquid Interfaces : Challenging Molecular Aspects for Industrial Applications, Rueil Malmaison (France), 2018
- C. Schlaup, A. Davantès, G. Lefèvre, X. Carrier, Molecular investigation of the Preparation of Alumina-Supported Co Catalysts Through An Aqueous-Phase Surface Science Approach. SLIMAIA Conference : Solid-Liquid Interfaces : Challenging Molecular Aspects for Industrial Applications, Rueil Malmaison (France), 2018.
- Mineral/water interfaces characterized by ab initio molecular dynamics. M.P. Gaigeot, ACS New Orleans, March 2018
- M. Corral Valero, B. Ngouana-Wakou and P. Raybaud, Theoretical studies of the solid-liquid interface of γ-alumina supported catalysts: impact on impregnation and dried state, 253rd ACS National Meeting, San Francisco (USA), 2017. (invitée)
- M. Corral Valero, The theorist in an applied catalysis research team: coping with preparation and deactivation issues. An example of interdisciplinary research at IFP Energies nouvelles, The ETSF Young Researchers Meeting, Tarragona (Espagne), 2017. (invitee)
- M.P. Gaigeot « Modélisation DFT-MD des spectroscopies non-linéaires SFG aux interfaces solide/eau liquide et air/eau liquide. », Conférence Université Paris-Saclay, Advanced optical spectroscopies in Paris-Saclay, November 2017
- M.P. Gaigeot, « Water at silica/ and alumina/liquid water interfaces investigated by DFT-MD simulations : structure & SFG vibrational signatures revealed.” Goldschmidt Conference, Paris, August 2017
- Ali Ahmad M., Prelot B., Zajac J. “Développement méthodologique de traitement de donnèes ITC pour l’étude de l’influence d’additifs organiques sur la sorption Co(II) sur g-alumine”, , 48th French Conference on Calorimetry and Thermal Analysis, JCAT 48, 29 mai - 1er juin 2017, Rueil-Malmaison, France
- C. Chizallet. “Surface acidity of alumino-silicates: the key-role of the water/oxide interface”. International Symposium of the CRC 1109, Metal Oxide – Water Systems, 19-22 February 2017, Ekner (Germany). (invitée)
- A. Cimas, L. Potier, C. Kalai, M.P. Gaigeot. “Ab initio molecular dynamics simulations of catalytic alumina oxide/water interfaces.” Goldschmidt 2016, Yokohama (Japon).
- C. Chizallet. “Hydrated surfaces of oxides in heterogeneous catalysis: insight from ab initio calculations.” CRC 109 Summer School, Metal Oxides & Water: Nucleation, Reactivity, and Growth, 22-25 August 2016, Berlin (Germany). (invitée)
- Identification des sites d’adsorption à l’interface alumine-gamma/eau par dynamique moléculaire ab initio. B. Ngouana-Wakou, M. Corral-Valero, D. Costa, P. Raybaud. RCTF 2016, Lyon (France). 27/06-01/07/2016.
- A. Davantès, G. Lefèvre. “An in situ infrared spectroscopy study of organic interactions on γ-alumina surfaces and ternary complexes with Co(II)”. Goldschmidt 2016, 26/06/16-01/07/16, Yokohama (Japon)
- A theoretical toolbox for the preparation of heterogeneous catalyst supports.” M. Corral-Valero, B. Ngouana-Wakou, P. Raybaud, D. Costa et al. Rencontres Ballard 2016. Montpellier (France). 5-8/04/2016.
- P. Raybaud, K. Larmier, C. Chizallet, M. Corral-Valero. “Tracking down the loss of cobalt active sites at birth and during aging of a Fischer-Tropsch catalyst”. 251st ACS – Catalysis Division. (invitée)San Diego (USA), 13-17/03/2016 – Keynote invitee
- B. Ngouana-Wakou, M. Corral-Valero, P. Raybaud. “Ab initio molecular modeling of the γ-alumina/water interface in the presence of oxygenated organic molecules.” Comm. par affiche. 25-27/01/2016, Workshop du CECAM. EPFL (Suisse)
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