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PhD: Modeling the photo-catalytique activity of ... (No replies)
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Context: the INGENCAT project
We will study a new concept in heterogeneous catalysis based on "core-shell" structures, where the active phase (metallic nanoparticles) is covered by an oxide that is used as a support. This system contrasts from most of the reported studies. Our preliminary results highlight that TiO2@Au@SiO2 core-shell catalysts surprisingly show superior performances in photocatalytic hydrogen generation (10-fold higher activity) and selective oxidation of furfural (3 times better). The objective of INGENCat is to provide fundamental understanding of such core-shell catalysts and identify the corresponding active sites. Our ambition is to solve the mystery around the superior activity of these catalysts as compared to the supported materials. We intend also to shed the light around their versatile properties in heterogeneous and photocatalysis processes in the liquid phase selective oxidation of furfural. The DFT analysis of the studied materials and reaction will be further performed.
PhD Project
To identify the active sites of the TiO2@Au@SiO2 catalysts, we will build several models and determine their predicted activity using periodic DFT calculations. We will determine the influence of the catalyst structuration on the charge carriers’ dynamics at the interface Au/semiconductor using mesoscale simulations with a finite element approach (COMSOL). Finally, we will determine the influence of the water solvent using a hybrid approach newly developed in the Laboratoire de Chimie. Within this project the PhD student will get acquainted with powerful methods like DFT periodic calculations, transition state determination, electronic structure analysis and finite elements and will gain a strong expertise in building and choosing the appropriate model and level of theory to investigate challenging nano-systems.
PhD Appliquant
The successful candidate will be integrated in the PhD Program of the Ecole Doctorale de Chimie de Lyon and will obtain a PhD diploma of the ENS de Lyon. Required qualifications include a solid background in physical chemistry, catalysis and theoretical chemistry and previous experience in computational chemistry and modern languages (bash scripting, python) would be considered as a plus. Very good communication skills in English are required, French language skills are beneficial.
Location
The research axis Theoretical Chemistry and Molecular Theormodynamics of the Laboratoire de Chimie is internationally recognized in the modeling of heterogeneous catalysis for more than 30 years. Situated on the ENS de Lyon campus, it beneficiates from a rich international context in a town with more that 155 000 students, renowned for its gastronomy and its cultural heritage.
Application
We look forward to receiving your email application including a letter of motivation, CV, diplomas with academic transcripts with the obtained marks and contact details of two referees. The email should be addressed to [email protected] and [email protected] using INGENCAT PhD position as a title.
Dead line for application: 30th April 2021