文献类型：期刊文献

英文题名：A density functional theory insight into the extraction mechanism of lithium recovery from alkaline brine by β-diketones

作者：Sun, Qing[1,2,3];Chen, Hang[1,2,3,4];Yu, Jianguo[1,2,3,4]

机构：[1]East China Univ Sci & Technol, Natl Engn Res Ctr Integrated Utilizat Salt Lake Re, Shanghai 200237, Peoples R China;[2]East China Univ Sci & Technol, Engn Res Ctr Resource Proc Engn, Minist Educ, Shanghai 200237, Peoples R China;[3]East China Univ Sci & Technol, Joint Int Lab Potassium & Lithium Strateg Resource, Shanghai 200237, Peoples R China;[4]East China Univ Sci & Technol, Shanghai 200237, Peoples R China

年份：2023

卷号：69

期号：7

外文期刊名：AICHE JOURNAL

收录：;EI(收录号：20231513870751);WOS:【SCI-EXPANDED(收录号:WOS:000960650000001)】；

基金：National Natural Science Foundation of China, Grant/Award Numbers: 22078101, U20A20142; Shanghai Rising-Star Program, Grant/Award Number: 23QA1402000; "Chen Guang" Project, Grant/Award Number: 19CG34

语种：英文

外文关键词：extraction mechanism; lithium recovery; salt lake brine; solvent extraction; beta-diketones

摘要：In this study, the mechanism of lithium extraction with beta-diketones was investigated by resolving the reaction mechanism, thermodynamic property, and molecular interaction through density functional theory approach. Before the selective extraction of lithium, the beta-diketones had tautomerism with the product of enol. The enol structure was unsteady in alkaline environment so that Li+ can be selectively extracted by taking the place of hydroxyl hydrogen. Meanwhile, the synergistic effect of TOPO intensified the extraction ability by the generation of strong electrostatic. Based on the calculated Gibbs energy changes, the parameters of extraction efficiency and separation factor were analyzed and they had qualitative consistence with the experimental results. Meanwhile, it was determined that the electron-withdrawing effect of the subsistent group in the beta-diketones had a critical influence on the extraction separation performance. Besides, the theoretical model predicted successfully the transition of extraction complex from hydrophilicity to lipophilicity after the combination with synergistic reagent.