Revisiting the Role of Hydrogen in Lithium-Rich Antiperovskite Solid Electrolytes: New Insight in Lithium Ion and Hydrogen Dynamics,Advanced Energy Materials

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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 X（X = 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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