“Cognitive Microkinetic Modeling of high-temperature methane dehydroaromatization over zeolites”

Cognitive Microkinetic Modeling of high-temperature methane dehydroaromatization over zeolites
1st promotor and 2nd supervisor: Prof. Emiel Hensen
1st supervisor and co-promotor: Assistant Prof. Ivo Filot
Affiliation: Eindhoven University of Technology
Research theme: Smart Biomass Conversion

Methane can be directly converted to high-value added chemical. The direct pathway for methane conversion is potentially more environmentally friendly and economical over the indirect route. However, the underlying mechanism of this pathway remains poorly understood. Smart microkinetic models are used to describe the conversion of methane in zeolites to aromatics and can be implemented in mesoscopic reactor models. With the advent of powerful computer architectures, kinetic modeling of reaction networks with hundreds of components and elementary reaction steps can be done.

Here, we will use state-of-the-art quantum-chemical calculations to compose a database of reaction barriers and crossing frequencies for elementary reaction steps underlying the conversion of methane in zeolites for obtaining aromatics. Quasi-cognitive advanced microkinetic models will be used to handle the large set of elementary reaction steps using on-the-fly sensitivity analysis. A fundamental understanding of the underlying kinetics might inspire future studies to further optimize both the catalyst as well as the process.

Key words:

• Methane dehydroaromatization
• Zeolites
• Microkinetics
• Reaction kinetics
• Elementary reaction steps