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TERATEC Forum 2015
Workshop 4 - Wednesday, June 24 from 9:00 to 12:30
Big data, multiscale and materials

Multi-scale simulation of heterogeneous catalysis reactions : From quantum ab initio calculations to experimentally validated kinetic models

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Knowledge about reaction pathways and quantification of the corresponding reaction rates are prominent aspects of performance control for catalytic processes, as in refining, petrochemistry or biomass conversion. Quantum ab initio calculation is a powerful tool for the simulation of catalytic materials, reaction intermediates and transition states. The prediction of the final performances however requires a multi-scale approach, in particular by the integration of ab initio data in kinetic models at a higher scale (bottom-up approach). We will show how it is possible to obtain predictive models, on the basis of two examples : selective hydrogenation of butadiene into butenes catalyzed on palladium surfaces, and isopropanol dehydration catalyzed by gamma-alumina.

Céline Chizallet graduated from Ecole Normale Supérieure (Paris) and Paris 6 University (MSc in 2002). She obtained the “Agrégation de Chimie” in 2003 and a PhD in Inorganic Chemistry of Paris 6 in 2006 under the guidance of Profs. M. Che, G. Costentin and H. Lauron-Pernot, in collaboration with Philippe Sautet (ENS-Lyon). She joined the team of H. Toulhoat and P. Raybaud at IFP Energies nouvelles in 2006. She currently holds a researcher position in the Catalysis and Separation Division. Her research interests deal with computational catalysis, in particular surfaces of oxides and supported metals. She leads a project aiming at the construction of kinetic models from quantum chemistry calculations, by a multi-scale approach. She co-authored more than 45 publications, one book chapter and one patent.

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