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IFPEN Post-doc in Computational chemistry applie ... (No replies)
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A fully funded post-doctoral position will be open at IFP Energies Nouvelles (Lyon, France) in Autumn 2024, under the supervision of Pascal Raybaud, for a duration of 12+6 months.
Title: Computational screening of heterogeneous catalysts for the syngas to alcohols reaction
Subject: The synthesis of higher alcohols (with more than 2 carbons) from syngas (CO+H2) –produced itself from biomass – represents a crucial interest for various applications such as medical chemistry, plastics industry, fuel additives (sustainable aviation fuels). Although various catalytic materials, such as molybdenum disulfides (MoS2), have been experimentally reported, observed performances are still below the targeted ones. To overcome this, a more rational approach based on density functional theory (DFT) and structure-activity correlations must be built to explore new materials.
The post-doctoral research project will aim first at identifying, using state-of-the-art DFT, the key limiting steps of the mechanisms among the various elementary ones involved in the reaction: C-O bond scission vs. C-C coupling. As a reference case study, MoS2 catalytic sites will be chosen to benchmark the reaction pathways and to quantify relevant thermodynamic and kinetic descriptors. From this knowledge, a smart methodology (including machine learning) will be established to screen various dopants for MoS2 catalysts and identify potential materials with improved selectivity and activity.
Context: The post-doctoral researcher will benefit from a multidisciplinary environment within the framework of the Optisfuel project supported by PEPR B-BEST (Grant ANR-22-PEBB-0011).
Skills: The candidate must have a strong background in theoretical chemistry. Strong skills with quantum computational codes, Python scripting, and machine learning approaches are expected. A good knowledge of catalysis concepts will be welcome.
How to apply: Motivated candidates (having defended their PhD thesis within the past 3 years) are invited to send a letter of motivation, a CV and 2 letters of recommendation to the following contact: [email protected]
Selected references from the group can be viewed on: https://www.ifpenergiesnouvelles.com/page/pascal-raybaud