SPECIAL PHYSICAL CHEMISTRY SEMINAR: Designing Catalysts Guided by Molecular Modeling: A Pas-de-Deux between Experiment and Theory

Seminar series
Physical Chemistry Seminar
Mon, Jun 10 4:00pm
2033 Young Hall
Speaker Professor Mark Saeys
National University of Singapore
Dept. of Chemical & Biomolecular Engineering

Abstract: 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 design a cobalt catalyst with 10-fold enhanced stability for the Fischer Tropsch synthesis of clean fuels [1] and to tune the reactivity of supported platinum catalysts for CO oxidation by defect engineering of the TiO2 support [2]. Our catalyst design strategy furthermore illustrates how molecular level insights can quickly find their way to large-scale industrial application.