Study of the Electronic Structure of Coronene Doped with Nitrogen Atoms and Its Effect on CO₂ Capture

Climate change is a serious global problem. CO₂ is of paramount importance in mitigating this environmental problem. Understanding the interaction of CO₂ with functionalized carbon structures is essential for designing new materials to aid in efficiently capturing CO₂. In this work, the interaction between carbon dioxide (CO₂) and coronene models, simulating graphene and the asphaltene moiety, was studied through DFT (CAM-B3LYP-D3) and DLPNO-CCSD(T) methods to investigate the effect of nitrogen doping in two arrangements. Aromaticity, electronic, and topological properties were evaluated using HOMA, HOMO-LUMO gap, QTAIM, and NCI methods. The results show that the adsorption of CO₂ in the coronene molecule is dependent on the position of the heteroatom and governed by noncovalent interactions, such as van der Waals and hydrogen bonds. The CO₂/<i>N</i>-coronene complex with pyridinic-N is stabilized due to two unconventional hydrogen bonds parallel to the aromatic π system. We hope that the present results can help the synthesis of inhibitors of asphaltene precipitation and better systems for CO₂ capture.