浸出(土壤学)
冠醚
密度泛函理论
萃取(化学)
化学
离子
锂(药物)
自然键轨道
乙醚
15-冠-5
无机化学
计算化学
有机化学
环境科学
土壤水分
土壤科学
内分泌学
医学
作者
Yaxin Sun,Min Zhu,Yonglin Yao,Huanwei Wang,Bihai Tong,Zhuo Zhao
标识
DOI:10.1016/j.seppur.2019.116325
摘要
In order to selectively extract Li+ from the leaching solution of spent lithium-ion batteries, benzo-15-crown-5 ether (B15C5) is synthesized and used as a lithium extractant. The selectivity of B15C5 to Li+ is studied from the two aspects of experiment research and density functional theory (DFT) calculation. Under the experimental conditions of pH of 6.0, temperature of 30 °C and extraction time of 2 h, the extraction rate of Li+ is 37%, which is well above that of the possible impurity ions Co2+, Ni2+ and Mn2+. The DFT calculation about structure optimization, charger transfer, electron density difference, natural bond orbital (NBO) analysis, binding energy and free energy change are carried out, and the extraction mechanism of B15C5 is revealed. The results show that B15C5 should combine Li+ preferentially in solution. The calculated values are consistent to the experimental results. Therefore, this paper provides a new feasible method to recover Li from the leaching solution of spent lithium-ion batteries, and it is conducive to the sustainability of the lithium resources.
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