Adsorption Properties of CO2 on both Pristine and B-doped Coronene Quantum Dots: A Density Functional Theory Study
DOI:
https://doi.org/10.70882/josrar.2026.v3i5.284Keywords:
Coronene quantum dots (CQDs), Boron-doped Coronene quantum dots (B-CQDs), Density functional theory, CO2 molecule, Electronic propertiesAbstract
The study of the interactions between nanomaterials and target molecules at the molecular level is a key factor in the design of new materials for high-performance applications of nanosensors. In this study, the adsorption properties of CO2 molecules on the surface of pristine Coronene quantum dots (pCQDs) and Boron-doped Coronene (B-CQDs) clusters were estimated using density functional theory (DFT) calculations. The results show that CO2 molecules are weakly adsorbed (physisorption) on the pristine Coronene surface, while they are strongly chemisorbed on the B-Coronene surface with a large adsorption energy. The recovery time for CO2 on the pristine Coronene is very short, which makes the practical detection of this molecule almost impossible, regardless of any intrinsic electronic sensitivity. The substitution of a carbon atom in the Coronene framework with a Boron atom greatly enhances the adsorption properties. This change increases the chemical reactivity of the system favoring stronger interactions. The electrical conductivity of the B-Coronene cluster is greatly enhanced after the interaction with the CO2 molecule, and the energy gap exhibits a drastic change. Therefore, the B-Coronene cluster is a very promising nanosensor candidate for CO2 detection based on its high electrical sensitivity. Therefore, Boron dopants greatly promote the chemisorption of CO2 and enhance the overall sensing performance of Coronene. Overall, boron-doped coronene clusters demonstrate significant potential for application in the design and development of highly sensitive and efficient CO₂ gas detection systems.
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