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Targeted synthesis of new functional materials by computationally assisted mechanochemical templation

Principal investigator

Project type
Znanstveno-istraživački projekti
The Recovery and Resilience Facility
European Commission
Start date
Sep 1st 2023
End date
Jun 30th 2026
Total cost
749101 EUR
More information

Sustainable production of advanced materials is crucial to the continued progress of humanity. A particularly challenging target are porous materials (PMs) whose functionality relies on empty space within their structure. The functional form is, therefore, inherently thermodynamically unstable and hard to prepare, but it can luckily be stabilized by templates, which can also add extra functionality. However, the current approach to PM synthesis is by extensive solvothermal screening, which wastes time, energy, and resources, and is often unsafe, polluting, and serendipitous.

As a solution, we propose using computational chemistry to predict the structures and properties of templated PMs, allowing us to target functional stabilized forms directly. They will be synthesized and scaled-up via mechanochemistry, allowing efficient, safe, and sustainable preparation of targeted functional materials.

The main model compounds will be zeolitic imidazolate frameworks built from zinc and imidazole, which are extremely polymorphic (>15 different forms) but have great potential as separation materials. We will stabilize them with functional templates such as fullerenes, quantum dots, or polyoxometallates, giving advanced composite materials. The prepared PMs will be tested for separation, storage, catalysis, and as spintronic and magnetic materials. This approach is highly versatile, commercially promising, and will be of interest to all materials scientists and society as a whole.

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