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PhD position at IFP Energies nouvelles : Realist ... (No replies)
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Zeolites are nanoporous materials with well-defined crystalline structures, considered key assets in the on-going transition from fossil to renewable fuels and chemicals. Predicting the reaction rates of reactions catalyzed by zeolites is crucial to go beyond a trial and error approach, in the quest for innovative catalysts. Moreover, with zeolites of small and intermediate pore size, the specific reactivity of the external surface (at the border of the crystallites, versus internal surface at the nanopores) is also questioned. In the present work, we propose to unravel the mechanism of important zeolite-catalyzed reactions thanks to advanced quantum chemistry calculations (mainly, density functional theory, DFT, and thanks to biased ab initio molecular dynamics), (ii) while taking into account the effect of the external surface of zeolite crystallites, whereas the reactivity of the bulk nanopores only are usually considered. Thus, a high level of realism is targeted in the models so as to elucidate the nature of the active sites, their location, and the rate constants of the key elementary reaction steps. The validation of the approach will rely on benchmarking with experimental data available in the literature and at IFPEN.
This work will be performed at IFPEN (close to Lyon), in collaboration with internationally renowned academic partners. The position will be open end 2021, for a duration of 3 years.
Please contact: Céline Chizallet, https://www.ifpenergiesnouvelles.com/page/celine-chizallet
About IFP Energies nouvelles
IFP Energies nouvelles is a French public-sector research, innovation and training center. Its mission is to develop efficient, economical, clean and sustainable technologies in the fields of energy, transport and the environment. For more information, see http://www.ifpen.fr.
IFPEN offers a stimulating research environment, with access to first in class laboratory infrastructures and computing facilities. IFPEN offers competitive salary and benefits packages. All PhD students have access to dedicated seminars and training sessions.