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SFB 1333:  Molecular Heterogeneous Catalysis in Confined Geometries

Subject Area Chemistry
Materials Science and Engineering
Physics
Thermal Engineering/Process Engineering
Term since 2018
Website Homepage
Project identifier Deutsche Forschungsgemeinschaft (DFG) - Project number 358283783
 
The CRC 1333 seeks to identify, quantify, and exploit confinement effects with the aim to employ the confinement principles of biocatalysts (enzymes) to rationally develop hybrid molecular, heterogeneous catalysts in mesoporous materials that mimic or even exceed the reactivity/selectivity of enzymes. Ultimately, following from the fundamental understanding gained and 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 between 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; its 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. 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.In the second funding period, we will build on the results of the first funding period by utilizing the support materials we have developed and broaden the scope of our catalytic repertoire. We will also take the first step towards technical application by investigating how different reactor concepts affect catalysis under confinement. In terms of analysis, we will continue to exploit and develop the techniques that proved crucial in the first funding period but also develop and utilize novel techniques. Theory and simulation will model the catalytic processes on all length scales from the electronic structure level, atomistic and coarse-grained molecular dynamics to continuum theories. Further, we will extend the portfolio of methods to ab-initio materials modeling using machine-learning techniques. Finally, we will implement tailored markup languages for all projects of this CRC pioneering a broadly interoperable holistic strategy for F.A.I.R. data management in catalysis research.
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Applicant Institution Universität Stuttgart
 
 

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