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