Ab initio study on the reactivity of ...
Project: Ab initio study on the reactivity of supramolecular structures in zeolites
01-OCT-07 – 31-AUG-10
- This project focuses on the modeling of supramolecular structures in zolites, with methanol-to-olefin conversion (MTO) as a special case study. The project is organized into two main aspects: a practical section focusing on reaction kinetics and catalyst improvements and a methodological section in which new methods will be developed to accommodate the issues that automatically arise for such extended systems.