Code
3E010007
Duration
01 October 2007 → 30 September 2013
Funding
Regional and community funding: Special Research Fund
Promotor
Fellow
Research disciplines
-
Natural sciences
- Theoretical and computational chemistry
- Other chemical sciences
-
Engineering and technology
- Automotive engineering
Keywords
ab initio
MTO
heterogeneous catalysis
Project description
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.