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Language: English

Conflict of Interest: In relation to this article, we declare that there is no conflict of interest.

Publication history: Received June 7, 2024
Accepted September 22, 2024
Available online February 25, 2025

This is an Open-Access article distributed under the terms of the Creative Commons Attribution Non-Commercial License (http://creativecommons.org/licenses/bync/3.0) which permits unrestricted non-commercial use, distribution, and reproduction in any medium, provided the original work is properly cited.

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Response Surface Methodology (RSM) Design to Optimize the Cathode of Li-Ions Batteries Recycling in Deep Eutectic Solvent and DFT Simulation

Saeid Karimi Leila Mafton-Azad¹ Bahram Behnajady² Burak Tüzün³

Department of Metallurgy and Materials Engineering , Hamedan University of Technology , Hamedan , Iran ¹Department of Chemistry, Faculty of Nano and Bio Sciences and Technology , Persian Gulf University , Bushehr , Iran ²Faculty of Materials Engineering , Sahand University of Technology , Tabriz , Iran ³Plant and Animal Production Department, Technical Sciences Vocational School of Sivas , Sivas Cumhuriyet University , Sivas , Turkey

Korean Journal of Chemical Engineering, February 2025, 42(2), 361-381(21)
https://doi.org/10.1007/s11814-024-00288-x

Abstract

In this study, the dissolution of a cathode of Li-ion batteries (CLIB) in a deep eutectic solvent (DES) composed of choline

chloride (ChCl) and glucose (G) was investigated using the response surface methodology (RSM) experimental design. The

temperature ranged from 45 to 105 °C, time from 2 to 26 h, agitation from 250 to 850 rpm, and DES/CLIB ratio from 20 to

100 g/g. According to the analysis of variance (ANOVA), temperature had the most signifi cant impact on the dissolution of

all elements (Ni, Co, Mn, and Li). In contrast, agitation had no signifi cant eff ect on metal recovery. Under optimal conditions,

including a temperature of 93 °C, a time of 20 h, an agitation of 550 rpm, and a DES/CLIB ratio of 80 g/g, the effi ciencies

of Ni, Co, Mn, and Li were 85.7%, 90.1%, 89.6%, and 93.2%, respectively, which matched well with the modeling results.

This paper presents a comprehensive DFT investigation at the B3LYP/6-31G(d) level of theory on the behavior of transition

metal cations in the presence of ChCl and G. Findings elucidate the preference of specifi c cations for particular ligands, the

stability of complex formations, and the crucial role of ligands in electron transfer processes.

Keywords

Recycling · Cathode of Li-ions batteries · Deep eutectic solvent (DES) · Density functional theory (DFT)