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Revisiting the Role of Hydrogen in Lithium-Rich Antiperovskite Solid Electrolytes: New Insight in Lithium Ion and Hydrogen Dynamics
Advanced Energy Materials ( IF 24.4 ) Pub Date : 2022-11-27 , DOI: 10.1002/aenm.202202847
Sifan Ling 1, 2 , Bei Deng 1, 3 , Ruo Zhao 4 , Haibin Lin 1 , Long Kong 5 , Ruiqin Zhang 6 , Zhouguang Lu 7 , Juncao Bian 1 , Yusheng Zhao 1, 2
Affiliation  

Li2OHX (X = Cl or Br) with an antiperovskite structure possess the advantages of low melting point, low cost, and ease of scaling-up, which show great promise for applications in all-solid-state Li metal batteries (ASSLMBs). However, Li-ion transport mechanisms in Li2OHX are still debated and the influence of H on the electrochemical performance of Li2OHX is yet to be explored. Herein, combining the theoretical calculations and experimental measurements, it is found that H affects Li-ion transport, crystal stability, electrochemical stability, and electronic conductivity of Li2OHX. Compared with H-free Li3OCl, although H helps to generate vacancy-like defects, the electrostatic repulsive force between H and Li-ion leads to an increase in both the activation energy and the diffusion length (space compensation effect), resulting in special Li ion transport trajectories along the Li-O plane. Decreasing H content reduces the electronic conductivity and enhances the reduction-resistant ability of Li2OHX, promoting the cycling stability and rate performance of Li∣Li2OHX∣Li symmetric cells and the ASSLMBs. This work delivers a new insight into the role of H in antiperovskite Li2OHX and can serve as guidance for solid electrolyte design.

中文翻译:

重新审视氢在富锂反钙钛矿固体电解质中的作用:锂离子和氢动力学的新见解

具有反钙钛矿结构的Li 2 OH XX = Cl或Br)具有熔点低、成本低、易于放大等优点,在全固态锂金属电池(ASSLMBs)中具有广阔的应用前景). 然而,Li 2 OH X中的锂离子传输机制仍存在争议,H 对 Li 2 OH X电化学性能的影响仍有待探索。在此,结合理论计算和实验测量,发现H影响Li 2 OH X的锂离子传输、晶体稳定性、电化学稳定性和电子电导率。与无氢锂相比3 OCl,虽然 H 有助于产生类空位缺陷,但 H 和 Li-ion 之间的静电排斥力导致活化能和扩散长度的增加(空间补偿效应),导致特殊的 Li 离子传输轨迹沿Li-O平面。降低H含量会降低Li 2 OH X的电子电导率并增强其抗还原能力,从而促进Li‖Li 2 OH X ‖Li对称电池和ASSLMBs的循环稳定性和倍率性能。这项工作为 H 在反钙钛矿 Li 2 OH X中的作用提供了新的见解,可以作为固体电解质设计的指导。
更新日期:2022-11-27
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