固态核磁共振
材料科学
离子
锂(药物)
离子电导率
离子键合
电解质
魔角纺纱
熔点
快离子导体
化学物理
物理化学
核磁共振波谱
核磁共振
化学
有机化学
物理
内分泌学
医学
复合材料
电极
作者
Ah‐Young Song,Kostiantyn Turcheniuk,Johannes Leisen,Yiran Xiao,Lamartine Meda,Oleg Borodin,Gleb Yushin
标识
DOI:10.1002/aenm.201903480
摘要
Abstract Low‐melting‐point solid‐state electrolytes (SSE) are critically important for low‐cost manufacturing of all‐solid‐state batteries. Lithium hydroxychloride (Li 2 OHCl) is a promising material within the SSE domain due to its low melting point (mp < 300 °C), cheap ingredients (Li, H, O, and Cl), and rapid synthesis. Another unique feature of this compound is the presence of Li vacancies and rotating hydroxyl groups which promote Li‐ion diffusion, yet the role of the protons in the ion transport remains poorly understood. To examine lithium and proton dynamics, a set of solid‐state NMR experiments are conducted, such as magic‐angle spinning 7 Li NMR, static 7 Li and 1 H NMR, and spin‐lattice T 1 ( 7 Li)/ T 1 ( 1 H) relaxation experiments. It is determined that only Li + contributes to long‐range ion transport, while H + dynamics is constrained to an incomplete isotropic rotation of the OH group. The results uncover detailed mechanistic understanding of the ion transport in Li 2 OHCl. It is shown that two distinct phases of ionic motions appear at low and elevated temperatures, and that the rotation of the OH group controls Li + and H + dynamics in both phases. The model based on the NMR experiments is fully consistent with crystallographic information, ionic conductivity measurements, and Born–Oppenheimer molecular dynamic simulations.
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