Confinement of the catalytically active site is crucial for the excellent performance of biocatalysts in a vast number of processes. However, many catalytic processes occur under reaction conditions for which biocatalysts are less suited.

Therefore, the central research question of the CRC 1333 is:

Can we adopt the concept of confinement to the rational design of hybrid organometallic catalysts in the pores of mesoporous supports and thereby achieve improved catalysts?

This will ultimately help to understand catalysis on a more fundamental level. Furthermore, it will open up new possibilities to create so far unknown reactivities and selectivities.

Prof. Dr. Michael R. Buchmeiser, Spokesperson of the CRC 1333

Mesoporous materials provide the solid support to heterogenize organometallic catalysts.
[Molecular dynamics simulation of a mesoporous material from (C4, A3)]

Catalysts must be selectively anchored within the pores.
[Simulation of a catalyst from B1 within the pore of a carbon-organic framework (COF, A3).]

The concept of “confined geometries” is derived from the structure of biocatalysts.
[Left: biocatalyst P450 (PDB: 6BDH); Right: simulation of an organometallic catalyst in a COF pore.]

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Background and Goals

In view of dwindling resources and increasing environmental restrictions it is crucial that chemical production processes, including catalytic ones, offer optimum results. Facing this challenge, our CRC targets the rational development of heterogenized organometallic catalyst systems, which are conceptually derived from enzymatic biocatalysts.

Biocatalysts use 3D confined geometries of defined size, polarity (gradients) and tortuosity to accomplish the reaction of interest.

This CRC aims to:

  • identify and understand confinement effects in organometallic catalysts immobilized on different supports.
  • exploit the confinement effects for the rational development of molecular, heterogenized organometallic catalyst systems with improved reactivity and selectivity.

Approach

To realize these goals we will create catalyst-support hybrids with organometallic catalysts selectively anchored within mesopores (2 ≤ d(pore) ≤ 50 nm) of defined size, shape and polarity.

Thereby we create tailor-made confined geometries around the catalysts. The influence of this confinement on catalytic activity will be systematically tested and performance will be compared to that of the homogeneous analogue.

Careful analysis of the catalyst-support hybrids and simulation of the catalytic processes in the pores will give insights into how pore properties influence catalyst performance. This will ultimately pave the way to rational improvement of catalyst performance using confinement effects.

Gruppenfoto CRC1333