电解质
电化学
溶剂化
材料科学
锌
无机化学
阳极
法拉第效率
碳酸丙烯酯
乙腈
离子电导率
扩散
电导率
离子液体
物理化学
化学
离子
有机化学
热力学
电极
催化作用
物理
冶金
作者
Sang Don Han,Nav Nidhi Rajput,Xiaohui Qu,Baofei Pan,Meinan He,Magali Ferrandon,Chen Liao,Kristin A. Persson,Anthony K. Burrell
标识
DOI:10.1021/acsami.5b10024
摘要
Through coupled experimental analysis and computational techniques, we uncover the origin of anodic stability for a range of nonaqueous zinc electrolytes. By examination of electrochemical, structural, and transport properties of nonaqueous zinc electrolytes with varying concentrations, it is demonstrated that the acetonitrile-Zn(TFSI)2, acetonitrile-Zn(CF3SO3)2, and propylene carbonate-Zn(TFSI)2 electrolytes can not only support highly reversible Zn deposition behavior on a Zn metal anode (≥99% of Coulombic efficiency) but also provide high anodic stability (up to ∼3.8 V vs Zn/Zn(2+)). The predicted anodic stability from DFT calculations is well in accordance with experimental results, and elucidates that the solvents play an important role in anodic stability of most electrolytes. Molecular dynamics (MD) simulations were used to understand the solvation structure (e.g., ion solvation and ionic association) and its effect on dynamics and transport properties (e.g., diffusion coefficient and ionic conductivity) of the electrolytes. The combination of these techniques provides unprecedented insight into the origin of the electrochemical, structural, and transport properties in nonaqueous zinc electrolytes.
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