Area C: Analysis, Theory and Simulation
In Area C and sub-project S1 we take a detailed look at the interaction between catalyst, reactant(s) and product(s), both with each other and with the pore wall.
To this end, we analyze the electronic and geometric structure of immobilized catalysts and support materials using a comprehensive set of experimental and theoretical methods covering all relevant length scales. Additionally, we will measure and simulate the mass transport into the pore towards the catalyst and away from it.
This will enable us to quantitatively describe the effect of individual pore parameters on catalysis and to rationalize the catalytic results from Area B.
Projects
Solid-state NMR methods for the study of the properties and spatial distribution of anchored metal complexes in porous solids

The static and dynamic electronic and geometric structure of multiprobe organometallic complexes in porous polymers

High resolution tomography of mesoscopic pore structures

Simulation of chemical reactivities



Atomistic and fluid-theoretical predictions of static and dynamic fluid properties in functionalized silica mesopores

A multi-scale simulation approach for optimizing molecular heterogeneous catalysis in confined geometries
