Functionality of Covalent Organic Framework (COF) in Gas Storage Application: First Principal Study

Industrial growth in recent years led to air pollution and an increase concentration of hazardous gases such as O3 NO. Developing new materials is important detect reduce pollutants. While catalytic decomposition zeolites are traditional ways used the amount these gases. We need develop explore promising materials. Covalent organic framework (COF) has become attractive platform for researcher due its extended robust covalent bonds, porosity, crystallinity. In this study, first principal calculations were performed adsorption using COFs containing nitrogen π-bonds. Different building blocks (BBs) linkers (LINKs/LINK1 & LINK2) investigated by means density functional theory (DFT) with B3LYP 3-21G basis sets calculate binding energies @COF systems. Electrostatic potential maps (ESPM), Mulliken charges non-covalent interaction (NCI) understand type interactions between gas fragments. was found bind strongly COF system comparison NO which could make a useful selective material mixed environment sensing removal application.