文献类型：期刊文献

英文题名：Multitarget Design of Fluorinated Carboxylate Electrolytes for Lithium-Metal Batteries under Low Temperature

作者：Xu, Jipeng[1];Tang, Xiaojuan[1];Cheng, Jin[1];Lian, Cheng[1];Chen, Guilan[2];Su, Haiping[1];Liu, Honglai[1]

机构：[1]East China Univ Sci & Technol, Sch Chem & Mol Engn, Shanghai 200237, Peoples R China;[2]Qingdao Agr Univ, Cent Lab, Qingdao 266109, Peoples R China

年份：2025

卷号：129

期号：43

起止页码：11309

外文期刊名：JOURNAL OF PHYSICAL CHEMISTRY B

收录：;EI(收录号：20254419420729);WOS:【SCI-EXPANDED(收录号:WOS:001595300900001)】；

基金：This work was sponsored by the National Key R&D Program of China (2022YFA1503501), the Fundamental Research Funds for the Central Universities (2022ZFJH04), and the National Natural Science Foundation of China (nos. 22278127, 22078088, and 22408096).

语种：英文

外文关键词：Electrolytes - Halogenation - Lithium - Lithium batteries - Lithium compounds - Temperature

摘要：To improve the lithium metal battery (LMB) performance under low temperature, developing advanced electrolytes is an effective strategy. Compared to traditional ethylene carbonate (EC) electrolytes, carboxylate-based electrolytes are potential candidates for low-temperature batteries due to their inherent advantages of low viscosity and melting point. Further, the fluorination strategy could weaken the interaction between Li+ and electrolytes to reduce the transportation barrier of Li+. However, the structure-activity relationship of fluorinated carboxylate molecules is still unclear, and insight is lacking at the molecular level. To tackle this issue, theoretical calculations were employed to screen fluorinated carboxylates with the variables of the number and position of fluorinated groups and alkyl chain length, meeting the requirement of a high Li+ diffusion coefficient (D Li+) and low desolvation energy (DSE) barrier for fast Li+ transportation kinetics. Finally, two fluorinated carboxylates were screened for LMBs at low temperature, aiming to accelerate the electrolyte design from a theoretical point of view.