FABIO
We will develop density functional tight-binding (DFTB) for addressing two issues: DFTB is, in principle, capable of capturing the many-body terms and is roughly three orders of magnitude faster than DFT, so that investigating the flexibility and reorganization at the metal/liquid interface becomes feasible. However, to date no accurate DFTB parametrization is available for the archetypical Pt/H/C/O systems, which would be needed for investigating the biomass conversion at the Pt interface. Filling this parameter-gap will be the main task of the post-Doc position. Applications in the context of polyol transformation in collaboration with local experimental partners are planned to demonstrate the usefulness of the developed parameters for real-life heterogeneous catalysis.
We are currently looking for a 24 months postdoc!
INGENCAT
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 frommost of the reported studies. Our preliminary results highlight that TiO2@Au@SiO2 core-shell catalystssurprisingly show superior performances in photocatalytic hydrogen generation (10-fold higher activity) andselective oxidation of furfural (3 times better). The objective of INGENCat is to provide fundamentalunderstanding of such core-shell catalysts and identify the corresponding active sites. Our ambition is to solvethe mystery around the superior activity of these catalysts as compared to the supported materials. We intendalso 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 befurther performed.
We are currently looking for a PhD student !
You can contact me by email putting the name of the project in the title.
Welcome!
Improving the current understanding of reaction mechanisms is my main motivation. My interests are spanning a wide range of chemical systems, with a preference for complex reactions occurring at a solid/liquid interface and Green Chemistry: biomass valorisation, preparation and degradation of heterogeneous catalysts, non-conventional activation in catalysis, etc.
To do so, I rely mainly on DFT and on the computation of the reaction profiles (stability of intermediates and transition states) and on continuum and micro-solvation models of the water solvent. To reach a full description of the liquid water, molecular mechanics and rare events methods (metadynamics) are currently my favorite tools.