- Mark Saeys (Laboratory for Chemical Technology, Ghent University, Belgium),
Catalyst design and kinetic modeling 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. Computational catalysis has become a crucial tool to analyze molecular-scale concepts. In combination with characterization and kinetic validation, insights from computational catalysis can be quickly translated to the industrial scale. This pas-de-deux between experiment and theory is rapidly becoming the new paradigm in catalyst design and kinetic modeling. It also allows testing hypotheses about the catalyst structure under reaction conditions and possible reaction mechanisms. This presentation illustrates the success of this approach with the discovery of a boron promotor that enhances the stability of cobalt FT catalysts by an order of magnitude.
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