文献类型：期刊文献

英文题名：A DFT investigation of the lithium extraction process under different diluent environments

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：277

外文期刊名：CHEMICAL ENGINEERING SCIENCE

收录：;EI(收录号：20232014091590);WOS:【SCI-EXPANDED(收录号:WOS:001006589600001)】；

基金：We would like to acknowledge the financial support from the National Natural Science Foundation of China 22078101 and U20A20142, Shanghai Rising -Star Program supported by Science and Technology Commission of Shanghai Municipality (23QA1402000) , "Chen Guang" project supported by Shanghai Municipal Education Commission and Shanghai Education Development Foundation (19CG34) .

语种：英文

外文关键词：Solvent extraction; Lithium recovery; Polar diluent; Solvation effect; DFT

摘要：The polar diluent plays an important role in the TBP-diluent-FeCl3 system for lithium recovery from salt lake brine. In this study, a DFT model considering a complicated solvent model was developed to understand the role of diluent in the lithium extraction process at the molecular level. The theoretical framework contains the main analysis items on the solvation ability, intermolecular and intramolecular interactions. The results indicate that the atomic charge of the electronegative atom in the diluent was one of the key factors influencing solvation ability. TBP had the strongest solvation ability with Li+ to form the Li(TBP)2(H2O)2+ complex, and the diluent molecule had the potential to replace the water molecule to further form the Li(TBP)2(Dil)(H2O)+ complex. In this process, both the hydrogen bond and intramolecular repulsive interaction between TBP and the diluent molecule had adverse effects on lithium extraction. The simulation results were consistent with the experimental results.