Life & Chemistry

A Breath of Fresh Air: Advanced Quantum Calculations Enable COF-999 CO₂ Adsorption

Covalent Organic Framework COF-999 structure for CO2 absorption

Model of the covalent organic framework (COF) underlying the new material COF-999, synthesized in the laboratory. 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. (Image Credit: Zihui Zhou, UC Berkeley)

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. To do this, scientists are working on so-called “direct air capture” technologies and are looking for suitable materials that bind (adsorb) CO2 molecules well and – when the temperature rises – release them again in concentrated form in order to be able to store the gas underground, for example.

Material, COF-999: Successful Adsorption of Carbon Dioxide Molecules

In the journal Nature, an international research team including Prof. Dr. Joachim Sauer from the Humboldt University of Berlin (HU) reports on the chemical synthesis of the special material, COF-999, which was achieved by doctoral student Zihui Zhou from the research group led by Prof. Dr. Omar Yaghi at the University of California (UC) at Berkeley. 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.

“What is special is that the material not only has a very high absorption capacity for CO2, but that this capacity is several times higher in the presence of water. Water, which is always present in the ambient air and exhaust gases, does not interfere here, but surprisingly has an extremely positive effect,” says Sauer, renowned quantum chemist and senior researcher at the Institute of Chemistry at Humboldt University.

Diving into the Intricacies of Quantum Chemical Calculations

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. The findings obtained in experiments were not sufficient to determine exactly where the atoms (amine groups) are located in the porous solid structure to which the CO2 molecules “dock”. 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).

Prof. Dr. Joachim Sauer: “Our quantum chemical calculations are indispensable because the atomic understanding of how they work is the basis for the development of further improved materials. We are currently working on this with our partners at UC Berkeley and the University of Chicago.”

Expert Contact
Prof. Dr. hc Joachim Sauer
Institute of Chemistry, Humboldt University of Berlin
Email: js@chemie.hu-berlin.de

Original Publication
Zihui Zhou, Tianqiong Ma, Heyang Zhang, Saumil Chheda, Haozhe Li, Kaiyu Wang, Sebastian Ehrling, Raynald Giovine, Chuanshuai Li, Ali H. Alawadhi, Marwan M. Abduljawad, Majed O. Alawad, Laura Gagliardi, Joachim Sauer & Omar M. Yaghi
Journal: Nature
Article Title: Carbon dioxide capture from open air using covalent organic frameworks
Article Publication Date: 23 October 2024
DOI: https://doi.org/10.1038/s41586-024-08080-x

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Source: IDW

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