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Integrated DFT Study of CO2 Capture and Its Utilization in Gingerol Extraction Using Choline Chloride–Lactic Acid Deep Eutectic Solvent
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1  CAD Engineering of Processes and Reactive Interfaces Group, Chemical Engineering Department, Ahmadu Bello University, Samaru, Sabon-gari LGA, Zaria 810106, Kaduna State, Nigeria
Academic Editor: Young-Cheol Chang

Abstract:

Carbon dioxide (CO2) emissions remain a pressing global concern due to their disproportionately large contribution to greenhouse-gas-driven climate change. CO2 is released through multiple anthropogenic processes, including industrial activity, transportation, and residential energy use. To mitigate its environmental impact, sustainable carbon capture and utilization (CCU) strategies are essential—especially those that can transform captured CO2 into valuable products. This study aimed to investigate, using Density Functional Theory (DFT), the potential of a choline chloride–lactic acid deep eutectic solvent (ChCl–Lac DES) to serve as a dual-function system for both CO2 capture and gingerol extraction, contributing to green pharmaceutical applications. All calculations were performed using the wB97X-D functional with PM3-optimized geometries, employing a dual basis set in the gas phase to account for dispersion effects. The DES showed a significantly more negative CO2 binding energy (–0.86 eV) compared to monoethanolamine (MEA, –0.234 eV), confirming superior CO2 affinity. Additionally, CO2 demonstrated moderate binding with 6-gingerol (–0.17 eV), supporting its viability in pharmaceutical extraction. Notably, the DES exhibited an even stronger interaction with 6-gingerol (–1.87 eV), highlighting its potential as a green extraction solvent following CO2 capture. These findings confirm ChCl–Lac DES as a promising candidate for integrated CCU systems, enabling both carbon mitigation and value-added chemical recovery.

Keywords: Solvent Extraction; Pollution Control; Carbon Capture; Modeling; Simulation; Carbon Utilization; Greenhouse Gas; Pharmaceuticals; Environment.
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