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

TL;DR

This study explores how nitrogen-doped coronene interacts with CO2, aiming to improve CO2 capture and asphaltene inhibition.

Contribution

The paper reveals how nitrogen doping affects CO2 adsorption through noncovalent interactions in coronene models.

Findings

CO2 adsorption in coronene depends on the position of nitrogen atoms and noncovalent interactions.

Pyridinic-N-doped coronene forms two unconventional hydrogen bonds with CO2, stabilizing the complex.

Results could aid in designing better materials for CO2 capture and asphaltene precipitation inhibition.

Abstract

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/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 CO2 capture.

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