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Pyridine and amine-based porous organic materials with azo, azoxy and azodioxy linkages for selective CO2 adsorption

Global warming is one of the major problems today and has a negative impact on the environment. Compared to other greenhouse gases in the atmosphere, carbon dioxide (CO2) has an additional side-effect because it also contributes to the acidification of the planet’s oceans. Porous organic materials, such as covalent organic frameworks (COFs) and amorphous porous organic polymers have already been proven as versatile CO2 adsorbents. Different functional and topological properties of the constituting building blocks (connectors) linked by various covalent bonds (linkages) allow for the tailoring of pores and gas adsorption properties of these materials. Recently, we have shown that results from the computational study can guide us in the development of new porous organic materials for selective CO2 adsorption. Among the six trisubstituted benzene and triazine-based connectors with azo, azoxy and azodioxy linkages, the porous systems with azodioxy bonds showed the highest CO2 adsorption capacity. [1] In this study, we analyzed the effect of trisubstituted pyridine and amine-based connectors by three complementary computational approaches. The grandcanonical Monte Carlo (GCMC) simulations were performed on periodic DFT-optimized geometries of differently stacked layers (Fig. 1) and adsorption isotherms were calculated. These results, together with the calculated binding energies and the electrostatic potential maps, gave us valuable insight into the CO2 adsorption capacity and CO2/N2 selectivity of porous organic materials with azo, azoxy and azodioxy linkages. The computational data were compared with the experimental results obtained for the newly synthesized pyridine- based derivative with azo linkages.

Porous organic materials ; DFT ; CO2 adsorption

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