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Project Area B


Project Area C

Analysis, Theory
and Simulation

The CRC 1333 seeks to identify, quantify, and exploit confinement effects with the aim to employ the confinement principles of enzymes to rationally develop hybrid molecular, heterogeneous catalysts in mesoporous materials that mimic or even exceed the reactivity/selectivity of enzymes.

Ultimately, by exploiting confinement effects, we aim to develop useful and efficient catalytic reactions that do not proceed at all or with poor efficiency under homogeneous or (classical) heterogeneous conditions. For these purposes, organometallic and organic catalysts that are precisely defined in terms of chemical structure and size are selectively anchored inside well-defined, mesoporous support materials with pore diameters be-tween 2.0 and 7.0 nm and narrow pore size distributions. The materials employed must also have a well-defined pore geometry and chemical composition. Their surface chemistry must be versatile and specific, and allow for a selective functionalization inside the pores.

Catalyst immobilization strategies must be well-defined and reproducible. In this way, well-defined catalyst-support hybrids are generated that operate synergistically. The impact of the high level of order and the directing influence of the mesopores on the performance of these catalyst-support hybrids is studied and results are compared to those obtained with the homogeneous analogues and, in selected cases, existing heterogeneous catalysts. In addition, reactions are also run in continuous flow, which allows for studying the influence of both confinement and flow on reaction kinetics and selectivity.

To this end, an array of analytical and simulation tools is needed to unambiguously identify, assign, and quantify confinement effects.