DFT-Based investigation of Amic-Acid extractants and their application to the recovery of Ni and Co from spent automotive Lithium-Ion batteries
DFT-Based investigation of Amic-Acid extractants and their application to the recovery of Ni and Co from spent automotive Lithium-Ion batteries
复制标题
DOI：
10.1016/j.seppur.2021.119898
复制
发表时间：
2021-10-11
影响因子：
8.6
通讯作者：
Goto, Masahiro
中科院分区：
文献类型：
--
作者：
Hanada, Takafumi;Seo, Kosuke;Goto, Masahiro
为了建立更高效、更环保的锂离子电池(Lib)回收工艺，利用密度泛函理论(DFT)计算，探索了从氨基酸中提取的新型萃取剂，使镍和钴能够更好地分离。密度泛函理论计算和实验验证表明，在酰胺酸配体的三个配位，即胺、酰胺和羧基中，中心胺基团与金属的键合强度决定了镍和钴的分离性能。在此基础上，将甘氨酸衍生的酰胺酸萃取剂N-[N，N-二(2-乙基己基)氨基甲酸甲酯]甘氨酸(D2EHAG)用于回收汽车垃圾渗滤液中的镍和钴。论证了以D2EHAG为基础的回收工艺从锰矿中优先回收镍和钴。这项研究为设计能够相互分离镍、钴和锰的萃取剂提供了见解，并指出了酰胺酸萃取剂适用于锂离子电池回收工艺。
To establish more efficient and environmentally friendly lithium-ion battery (LiB) recycling processes, novel extractants derived from amino acids that enable better separation of Ni and Co were explored using density functional theory (DFT) calculations. DFT calculations and experimental validation indicated that of the three coordination sites-namely amine, amide, and carboxyl groups in the amic-acid ligands-the bond strength of the central amine group to the metal determines the Ni and Co separation performance. Based on the findings, the glycine-derived amic-acid extractant N-[N,N-di(2-ethylhexyl)aminocarbonylmethyl]glycine (D2EHAG) was applied for the recovery of Ni and Co from a spent automotive LiB leachate. Preferential and mutual recovery of Ni and Co from manganese by the D2EHAG-based recycling process was demonstrated. This study provides insights into the design of extractants that enable the mutual separation of Ni, Co, and Mn, and indicates the suitability of amic-acid extractants for LiB recycling processes.