文献类型：期刊文献

英文题名：The interactions between imidazolyl ionic liquids and electrolyte additives in lithium metal batteries: a theoretical study

作者：Sun, Rongde[1,2]; Tang, Jiaxin[1,2]; Li, Chengren[1,2]; Zhou, Nan[1,2]; Wang, Chen[1,2]; Xue, Haoxin[1,2]; Lin, Shizhen[1,2]; Peng, Changjun[3]; Liu, Honglai[3]; Zhang, Shaoze[1,2]

机构：[1] National Engineering Research Center of Vacuum Metallurgy, Kunming University of Science and Technology, Yunnan province, Kunming, 650093, China; [2] Engineering Laboratory for Advanced Battery and Materials of Yunnan Province, Kunming University of Science and Technology, Yunnan province, Kunming, 650093, China; [3] Key Laboratory for Advanced Materials and School of Chemistry & Molecular Engineering, East China University of Science and Technology, Shanghai, 200237, China

年份：2025

卷号：435

外文期刊名：Journal of Molecular Liquids

收录：EI(收录号：20253018825752)

语种：英文

外文关键词：Additives - Density functional theory - Design for testability - Electrolytes - Lithium - Lithium-ion batteries

摘要：In the presence of additives, the use of ionic liquid as the electrolyte in lithium metal batteries can markedly enhance their performance. Nevertheless, the mechanism responsible for this enhancement remains unclear. In this study, we employ density functional theory (DFT) to study the interactions among imidazole cations and double (three fluorinated methyl sulfonyl) imide anions with five conventional additives. This work elucidates the interaction between ionic liquids and additives, which may provide reference for designing ionic liquid-based electrolytes suitable for lithium metal batteries. ? 2025 Elsevier B.V.