电解质
溶剂化
溶剂
材料科学
电化学
冰点
聚合
离子电导率
阴极
化学工程
金属
电导率
分子动力学
高分子化学
电化学电位
阳极
密度泛函理论
化学
乙醚
钠
离子液体
无机化学
位阻效应
戒指(化学)
离子键合
化学物理
溶剂化壳
作者
Yuxiang Niu,Fanbin Meng,Siyuan Li,Di Lu,Yupeng Zhu,Chuankai Fu,Haoliang Wang,Le Yi Wang,Yu Long,Guangxiang Zhang,Zhenzhong Sun,Gang Wu,Wei Chen
摘要
ABSTRACT 1,3‐dioxolane is a promising solvent for low‐temperature batteries owing to its low freezing point and low viscosity. However, its tendency toward ring‐opening polymerization leads to reduced ionic conductivity and deteriorated electrochemical stability. Here, we establish an electronic–geometric coupling design principle to regulate solvent stability in weak–weak electrolyte systems for sodium metal batteries. A dual‐descriptor framework combining ring strain energy (RSE) and a sterically corrected electrostatic descriptor, defined by the lowest negative electrostatic potential normalized by molecular volume (ESP min /Volume), is introduced to guide cyclic ether solvent design. Following this principle, 2,4‐dimethyl‐1,3‐dioxolane is identified with reduced RSE and moderate ESP min /Volume, enabling enhanced resistance to polymerization and improved Na‐compatibility/ion transport. Molecular dynamics simulations and density functional theory calculations reveal that, the electrolyte forms an aggregate‐dominated solvation structure with a high lowest unoccupied molecular orbital level, promoting the formation of a thin, uniform, and inorganic‐rich solid electrolyte interphase. Consequently, the electrolyte delivers accelerated interfacial kinetics and stable operation across a wide temperature range. Na||Na symmetric cells cycle stably for 1800 h at room temperature, while Na||Na 3 V 2 (PO 4 ) 3 full cells with high cathode loading (20 mg cm −2 ) operate for over 200 cycles at 25 °C and more than 900 cycles at −40° C.
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