Directory
Dr. Carine MICHEL
| When |
Jun 08, 2016 à 02:00 PM |
|---|---|
| Where |
Amphi Schrödinger |
| Contact |
C. Michel |
Computational Studies across catalysis (HDR defense)
My research activities focus on the theoretical study of chemical reactivity catalysis and green chemistry. Based on models and simulations and strong collaborations with experimentalists, this research aims at establishing structure/catalytic activity relationships to promote a rational and efficient development of new catalysts in homogeneous catalysis, heterogeneous catalysis and electrocatalysis. My main ambition is to improve the models and methodologies beyond their limits to provide a better understanding. For instance, with a simple micro-solvation effect, I could rationalize the impact of the water solvent on the activity of metallic catalysts for the levulinic acid conversion into gamma-valerolactone. Solvent effects are even more crucial in electrocatalysis as shown recently on the CO2 electroactivation. Thus, developing solvatation models for heterogeneous interfaces is a clear milestone for the coming years. Another challenge will be the constant improvement of the quality of the model of the catalyst in its steady state.