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Post-doctoral fellowship at IFPEN Lyon in comput ... (No replies)
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Orienting the mechanisms of CO2 photoreduction by fine tuning of MoS2 based nanocatalysts
Considering the urgent need of finding substitutes to fossil fuels, the exploration of new catalytic materials enabling the production of solar fuel from CO2 represents an exciting but challenging alternative. We recently highlighted how opto-electronic properties of MoS2/MoO3-xSx 2D-heterojunctions can be optimally tuned for photocatalytic applications.[1] Within this research framework, the present project aims at investigating the reactivity of MoS2 based materials to decipher and orient the chemical mechanisms involved in CO2 photoreduction. In particular, the key question related to the selectivity towards various possible products will be addressed by simulating the reaction network at the density functional theory (DFT) level. To mimic the effect of charge induced by the photoactivated process, the grand canonical DFT method will be applied.[2] In a first stage, the fine tuning of active sites will be systematically investigated by exploring various chemical or physical effects. In a second stage, machine learning might be used to identify structure activity-relationships and accelerate the search for improved catalysts. The most promising systems will be tested within the context of a twin experimental work. This post-doctoral project falls within the Industrial Chair ROAD4CAT involving ENS Lyon and IFP Energies nouvelles which will allow the researcher to benefit from the expertise of the two research entities.
Location : IFP Energies nouvelles (Lyon, France)
Starting date: Autumn 2022
Duration: 18 months
Skills: The candidate must have a strong background in theoretical chemistry, and good knowledge of catalysis (photocatalysis and/or electrocatalysis). Skills with quantum computational codes, scripting, and machine learning approaches will be appreciated. Candidates are invited to send a letter of motivation, a CV and 2 letters of recommendation to the two co-supervisors: [email protected] and [email protected]
https://www.ifpenergiesnouvelles.com/page/pascal-raybaud
Selected references from the group on that topic:
[1] 2D MoO3–xSx/MoS2 van der Waals assembly: a tunable heterojunction with attractive properties for photocatalysis. M. Shahrokhi, P. Raybaud, T. Le Bahers. ACS Appl. Mater. Interfaces 13 (2021) 36465.
[2] Atomistic modeling of electrocatalysis: Are we there yet? N. Abidi, K. R. G. Lim, Z. W. Seh, S. N. Steinmann, WIREs Comput. Mol. Science 11 (2021) e1499.