Designing Catalysts Guided by Molecular Modeling: a Pas-de-Deux between Experiments and Theory
Mark Saeys
Department of Chemical and Biomolecular Engineering and Singapore-MIT Alliance, National University of Singapore, Singapour.
Jeudi 17 Octobre 2013, 11h00
bibliothèque LCT, tour 12 - 13, 4e étage
The design of catalysts and the construction of kinetic models often start from molecular-scale hypotheses about the reaction mechanism, the structure of the active sites and the nature of the rate and selectivity determining steps. Such molecular-scale hypotheses are difficult to test experimentally. First-principle modelling on the other hand is very well adapted to explore molecular-scale concepts and ideas. The close integration of experimental kinetic validation with predictions resulting from molecular modelling is therefore becoming the new paradigm in catalyst design and kinetic modelling. In this presentation, I will illustrate how this approach was successfully used to gain insight into the complex mechanism of Fisher-Tropsch synthesis and to design a cobalt catalyst with 10-fold enhanced stability for the Fischer Tropsch synthesis of clean fuels. Our catalyst design strategy illustrates how molecular level insights can quickly find their way to large-scale industrial application.
References:
M. Zhuo, A. Borgna, and M. Saeys, J. Catal. 297 (2013) 217
K. F. Tan, J. Chang, A. Borgna, and M. Saeys, J. Catal. 280 (2011) 50
Chua, Gunasooriya, M. Saeys, and Seebauer, J. Catal. submitted