Redes orgânicas covalentes para captura e armazenamento de gases poluentes

Abstract

Covalent Organic Frameworks (COFs) are porous structures formed by covalent bonds between pairs of organic linkers, forming a crystalline framework. Computational simu-lation in generating these COFs allows numerous combinations of connections between linkers and the selection of various crystalline networks. This process results in highly porous structures with remarkable properties for the study of gas physical adsorption. The analyzed database in this study comprises over 69 thousand COFs, focusing on the analysis of geometric properties and their correlation with the adsorption enthalpy of pollutant gases such as CO2 and H2S. The investigation begins with an understanding of the algorithm used for the in silico generation of COFs. Subsequently, we address the analysis of geometric properties and their distribution. Additionally, we explore theoreti-cal aspects of the physical adsorption of gas molecules in porous materials, emphasizing the electrostatic and intermolecular interaction between the COF (adsorbent) and the gas (adsorbate). Our interest lies in exploring the adsorbate-adsorbent interaction through the values of adsorption enthalpy in these structures.