Study of the Electronic Structure of Coronene Doped with Nitrogen Atoms and Its Effect on CO(2) Capture.

Climate change is a serious global problem. CO(2) is of paramount importance in mitigating this environmental problem. Understanding the interaction of CO(2) with functionalized carbon structures is essential for designing new materials to aid in efficiently capturing CO(2). In this work, the interaction between carbon dioxide (CO(2)) 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 CO(2) 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 CO(2)/N-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 CO(2) capture.