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PhD position in Computational Chemistry Applied ... (No replies)
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Title: Molecular modeling of the genesis of the active phase of a supported catalyst
A PhD position is open at IFP Energies nouvelles in collaboration with ENS Lyon, starting preferably on October 1, 2018, for a period of 3 years.
Co-supervisors: Dr. Pascal Raybaud (IFPEN) and Dr. Stephan Steinmann (ENS Lyon)
Transition metal sulfides and molybdenum disulfide (MoS2) more particularly have prompted a renewed interest thanks to their ever wider domain of applications as materials for energy. Indeed, these versatile active phases are susceptible to promote numerous reactions with high industrial and environmental concerns: hydrotreatment for clean fuels, biomass conversion, electro-/photocatalytic reactions… Hence, the understanding and the control of the elementary steps of the genesis of these catalysts from their precursors (mainly as metal oxide) remains a key challenge impacting their resulting properties.
This thesis proposes a molecular modeling approach (at the quantum level) never explored so far in order to identify the reaction mechanisms governing at the atomic scale the transformation of the oxide Mo precursors into the catalytic MoS2 phase dispersed on an alumina support. The project aims first at simulating the elementary steps involved in the sulfidation and reduction reactions of the precursors in order to identify the key descriptors (intermediates, transition states, anchoring sites…) of the activation steps of the supported MoS2 phase. The second objective is to establish a micro-kinetic model of the activation based on the sulfidation and reduction rates calculated at the quantum level in order to provide rational guides for better controlling experimentally the activation step. In addition, the simulation of the spectroscopic features of the various key intermediates will enable a direct comparison with experimental analysis (XPS, XAS, RAMAN) available in the literature or obtained in the IFPEN laboratories. The results will be published in international scientific journals.
Candidates with a Master degree in Chemistry, Physics, Physical-Chemistry, Materials Science, Catalysis and motivated by computational chemistry applied to catalysis are invited to send a CV and a letter of motivation, to [email protected]