Integrated DFT Study of CO2 Capture and Utilization in Gingerol Extraction Using Choline Chloride–Lactic Acid Deep Eutectic Solvent

Abstract

Carbon dioxide (CO2) emissions are a major contributor to climate change, requiring sustainable carbon capture and utilization (CCU) strategies. This study employed density functional theory (DFT) to assess a choline chloride–lactic acid deep eutectic solvent (CHL–LAC DES) as a dual system for CO2 capture and gingerol extraction. Using the wB97X-D functional theory for energy calculation with PM3-optimized geometries, the DES exhibited stronger CO2 binding (–0.86 eV) than monoethanolamine (–0.234 eV) and a higher affinity for 6-gingerol (–1.87 eV). These results suggest that CHL–LAC DES can simultaneously capture CO2 and extract bioactive compounds, advancing green pharmaceutical and integrated CCU applications.