Θεωρητική μελέτη προσρόφησης διοξειδίου του άνθρακα σε νανοπορώδη υλικά ; Theoretical study of CO2 adsorption in nanoporous materials

Carbon dioxide is one of the most important gases that attracts scientific interest as main environmental and economic problem. It is considered as the most important greenhouse gas and the removal of the atmosphere deemed necessary. Some of the materials which are candidates for carbon dioxide‘s adsorption, are the porous skeletal materials MOFs (Metal-Organic Frameworks), ZIFs (Zeolite Imidazolate frameworks) and COFs (Covalent-Organic Frameworks). These materials have attracted the interest of the scientific community for adsorption and gas separation as they have excellent chemical and structural properties.The aim of this work, was the study of the nature of the interaction of CO2 with a total of forty-five strategically selected groups, which were incorporated in benzene rings. The benzene ring is the most common organic bridge to the materials mentioned above. Increased the gas interaction with the organic bridge of the material, we can improve the adsorption capacity of the material and the selectivity of the gas that we interested in adsorb. By making calculations from first principles and by complementing them with GCMC (Grand Canonical Monde Carlo) calculations, we studied the storage capacities of carbon dioxide with three kinds of modified porous materials MOFs, ZIFs and COFs. The three kinds of materials were modified with lithium phenolate group (–OLi), phenyl hydrogen sulfate group (-OSO3H) and benzamide oxime group (-CNH2NOH).The results showed that these modifications, increase the interaction of CO2 with the material. The increase is illustrated by the prediction of adsorption isotherm curves at room temperature. Similar improvement is observed in the selectivity of the materials in terms of CO2 mixtures of CO2/N2 and CO2/CH4. ; To διοξείδιο του άνθρακα είναι ένα από τα σημαντικότερα αέρια του πλανήτη που κεντρίζουν το επιστημονικό ενδιαφέρον καθώς αποτελεί περιβαλλοντολογικό και οικονομικό πρόβλημα ύψιστης σημασίας. Θεωρείται το βασικότερο από τα αέρια του θερμοκηπίου ενώ κρίνεται αναγκαία η ...