This project is inspired by the quest to design an optimal catalyst for a given process. Nowadays this is more an art than a science. The need for accurate rate constants is crucial to fulfil this task. Molecular modelling has become a ubiquitous tool in many fields of science and engineering, but still the calculation of reaction rates in nanoporous materials is hardly performed due to major methodological bottlenecks.
With this ERC Starting Grant Veronique Van Speybroeck will work with a team of researchers on accurate prediction of chemical kinetics of catalytic reactions taking place in nanoporous materials from first principles. Two industrially important nanoporous materials will be considered: zeotype materials including the standard alumino-silicates but also related alumino-phosphates and the fairly new Metal-Organic Frameworks (MOFs). This class of materials in which organic and inorganic moieties are linked, have astonished the zeolite community by their giant pores and huge surface area. The Center for Molecular Modeling (CMM) will provide a solid platform for undertaking the proposed research program.
