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PhD position at ENS Lyon in theoretical chemist ... (No replies)
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In silico exploration of MoS2 nano-layers for the photocatalytic reduction of CO2
Due to the obvious global warming of the climate, it becomes urgent to find alternative pathways to produce fuels or chemicals with minimal emission of greenhouse gases. Thus, making fuels or chemicals from the solar energy is one of the most challenging routes towards this golden target. Within this framework, a promising reaction is the CO2 reduction into alternative fuels or valuable chemicals by means of a photocatalytic process. However, considering the current state of the art, this dream is still far from reality and there is a great need of rational and theoretical approaches to identify efficient photocatalytic materials meeting the expected optoelectronic properties to harvest light photons and exhibiting simultaneously active sites to convert CO2.
The aim of this PhD project is to explore, by state-of-the-art quantum modelling, the ability of 2H-MoS2 as semiconductors for photocatalytic CO2 reduction. Based on a well-defined methodology [1], this work will focus on the calculation of relevant optoelectronic descriptors (bandgap, exciton binding energy, dielectric constant, band positions…) in MoS2 nano-layers with tunable size, 2D-morphology and doping elements.[2] The modulation of charge separation will be addressed by including the role of a relevant support in close contact with MoS2 nano-layers. Finally, the project will simulate the reaction mechanisms of CO2 reduction including charge effect induced by the photoactivation process.
[1] BaQuais, A. et al. Chem. Mater. 2017, 29, 8679-8689.
[2] Saab, M. and Raybaud P. J. Phys. Chem. C 2016, 120, 10691-10697.
Complementary information
The PhD student will be hired by ENS Lyon. He will work under the co-supervision of Tanguy Le Bahers in the Laboratory of Chemistry at ENS Lyon and of Pascal Raybaud at IFPEN. He will thus benefit from the strong expertises in ab initio calculations of opto-electronic properties of semiconductors as well as in DFT calculations applied to MoS2 catalytic nano-layers.
This research project will be undertaken within the framework of the Industrial Chair “Rational Design for Catalysis” ROAD4CAT hold by Pascal Raybaud (IFPEN-ENSL) supported by IDEXLYON, IFPEN, ENSLyon, UDL and CNRS. This research work will be sponsored by IDEXLYON funded by the French National Research Agency (ANR-16-IDEX-0005).
Thus, the PhD student will have the opportunity to meet, discuss and work with other PhD students and post-docs working on computational chemistry applied to heterogeneous catalysis and photocatalysis within the ROAD4CAT chair project.
Selection process
Please send one CV and one letter of motivation to the following contact emails:
[email protected]
[email protected]
Additional comments
For more informations on the PhD supervisors:
Dr. LE BAHERS Tangui, UCBL - ENS Lyon, Laboratoire de Chimie, http://perso.ens-lyon.fr/tangui.le_bahers/en/
Dr. RAYBAUD Pascal, IFP Energies nouvelles, Catalysis, Biocatalysis and Separation Division, https://orcid.org/0000-0003-4506-5062