Polyamines blue bound to the framework in the pores ensure the adsorption of carbon dioxide molecules light blue-orange. In the future, the material could improve "direct air capture" technologies that filter carbon dioxide from air and exhaust gases.
Quantum chemical calculations at HU enable the development of new porous materials that are characterized by a high absorption capacity for CO2. Climate experts agree: To overcome the climate crisis, we will not only have to reduce carbon dioxide CO2 emissions, but also filter the climate-damaging gas directly out of the air and exhaust gases. In the journal Nature, an international research team including Prof. The material is an organic framework compound Covalent Organic Framework — COF , in which polyamines, which are bound to the framework in the pores, ensure the adsorption of the carbon dioxide molecules.
As a member of the research team, Joachim Sauer was responsible for the quantum chemical elucidation of how the material works at the atomic level.
Therefore, the first step was to create a structural model that was consistent with the findings from the experiments. The second critical step was to calculate how strongly CO2 is bound to the various amine groups in different positions and how this changes in the presence of water molecules H2O.
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