Single-Event MicroKinetics: Catalyst design for complex reaction networks

• Single-Event MicroKinetics are ideally suited for assessing kinetics in complex mixtures.
• ZSM-22 with enhanced isomer yield has been rationally designed via SEMK.
• Light and gasoline range olefins yields in MTO on ZSM-5 and ZSM-23 are adequately simulated.
• Mass and heat transfer are quantified in trickle-bed reactor aromatic hydrogenation.

Microkinetic modeling provides unprecedented insight in chemical kinetics and reaction mechanisms. In particular for reactions in complex mixtures that pertain to a limited number of reaction families, the Single-Event MicroKinetic (SEMK) methodology has been developed. Kinetic descriptors determined from dedicated model component experimentation can be employed for the full-fledged simulation of industrial feed conversion. The SEMK methodology constitutes a versatile tool for quantifying the contributions of competing reaction pathways to the overall feed conversion. Apart from kinetic descriptors, the SEMK model also comprises catalyst descriptors that allow quantifying the effect of the catalyst properties on the chemical kinetics and, hence, rational design toward novel and innovative catalysts. It is reviewed how a 10% increase in hydroisomerization yields could be achieved after having unequivocally identified the responsible elementary steps for feed losses through cracking. Moreover, 2 novel examples illustrate how, upon implementation of the SEMK model in an adequate reactor model, industrial reactor operation can be efficiently simulated and the rate-determining phenomena in the overall feed conversion can be determined.

Single-Event MicroKinetic (SEMK) models, originally developed for describing the kinetics in complex mixtures, have become a versatile tool for rational catalyst development. Moreover, relumped SEMK have been developed that can be easily integrated into reactor simulation models for assessing the relevance of phenomena such as intrinsic kinetics, transport phenomena, and flow pattern non-idealities for the overall conversion behavior.Figure optionsDownload high-quality image (137 K)Download as PowerPoint slide