Aalst, Flemish Region, Belgium
Molecular modelling activities for polymers and polymerization, and CO2 thermo- and electro-conversion, analysis of the relations between catalysts' features and their performance
In my PhD project I am investigating acceptor-less alcohol dehydrogenation by cobalt heterogeneous catalysts. To understand what is guiding the catalytic activity I am combining experimental and theoretical approaches, working in two places: at ENS de Lyon and at IRCELYON (Institut de recherches sur la catalyse et l'environnement de Lyon). From experimental side I am responsible for the catalytic tests of the catalysts as well as for their characterisation. My theoretical work is connected with DFT modelling of reaction pathways for alcohol dehydrogenation. Joining these two attitudes allows us to better understand what is guiding the catalysts activity. Especially we are interested in the influence of the shape (of unsupported cobalt nanoparticles), organic ligands and preparation method for the catalytic activity.