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Transition metal extraction from spent Li-ion batteries using deep eutectic solvents: Mechanistic and molecular insights
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DOI：10.1002/aic.70523.png)
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Abstract
En 中文
This study systematically elucidates the microscopic mechanism underlying the selective extraction of transition metal ions from spent lithium-ion batteries (LIBs) leachates using a decanoic acid-lidocaine (DecA:Lid) deep eutectic solvent (DES) with ligand tributyl phosphate (TBP). Given the close similarity in physicochemical properties among transition metal ions including Co2+, Ni2+, and Mn2+, Co2+ was selected as a representative for detailed investigation. Theoretical calculations indicated that the dominant electrostatic interaction between Co2+ and deprotonated DecA is mainly enhanced by orbital interaction with the PO group of TBP, a mode inaccessible to closed-shell Li+. During Co2+ extraction, Lid migration is directed to the aqueous-rich region, while a hydrophobic domain is formed around Co2+ in the aqueous-deficient region via assembly of DecA and TBP. Through synergistic coordination, Co2+ is encapsulated, enhancing its organic-phase retention. This work provides theoretical foundations for novel DES design to enable efficient LIBs recovery.
Keywords:
deep eutectic solvent
molecular-level insights
solvent extraction
spent lithium-ion batteries
transition metal recovery
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