PhD position in Chemical Science at the Biocatalysis and Separation Division Institut Français du Pétrole Biocatalysis and Separation Division France

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.

 

Benefits

The PhD student will be hired by ENS Lyon and he will be located at ENS Lyon in order to benefit from the theoretical competences of Tanguy Le Bahers in the Laboratory of Chemistry. He will also take advantage of the strong environment of the Group of Theoretical Chemistry of ENSL. Moreover, the PhD student will have the opportunity to make short stays at IFPEN to learn about the fundamental and chemical aspects of MoS2 nano-layers and the DFT models developed by Pascal Raybaud and co-workers in the past for other catalytic applications. The PhD student will compare the theoretical results of his simulation with experimental data gathered at IFPEN on similar systems and discuss at IFPEN with the experimental teams.

This research project will be undertaken within the framework of the Industrial Chair “Rational Design for Catalysis” ROAD4CAT supported by IDEXLYON, IFPEN, ENSLyon, UDL and CNRS. The chair is hold by Pascal Raybaud. The PhD will be directly financed by IDEXLYON. Thus, the PhD student will also 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 chair project.

 

Selection process

Please send one CV and one letter of motivation to the contact email

 

Offer Requirements

  • REQUIRED EDUCATION LEVEL
    Chemistry: Master Degree or equivalent
  • REQUIRED LANGUAGES
    ENGLISH: Good
 

Skills/Qualifications

University Master degree in chemistry, catalysis, theoretical chemistry, material sciences, physical-chemistry

 

Specific Requirements

Ready to work with simulation tools (high performance computer, molecular modelling interface, Linux

Fluency in French or English, willingness to learn French


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