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Emphasizing a-parameter Expansion in Lattice Distortions of Disordered Rock Salt Li3V2O5: From Crystallographic Design to Feasible Large-Scale Chemical Lithiation

  • 0State Key Laboratory of Space Power-Sources, School of Chemistry and Chemical Engineering, Harbin Institute of Technology, Harbin, 150001, China.
Angewandte Chemie +

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September 8, 2025

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September 8, 2025

View abstract on PubMed

Summary

This summary is machine-generated.

Disordered rock-salt lithium vanadium oxide (Li<sub>3</sub>V<sub>2</sub>O<sub>5</sub>) anodes show promise for fast charging. This study identifies lithium naphthalene as a safer reagent and optimizes crystal structure for enhanced performance.

Area Of Science

  • Materials Science
  • Electrochemistry
  • Solid-State Chemistry

Background

  • Disordered rock-salt Li<sub>3</sub>V<sub>2</sub>O<sub>5</sub> (DRX-LVO) offers 3D Li<sup>+</sup> transport for ultra-fast charging.
  • Current chemical lithiation methods for DRX-LVO present safety risks and yield poor crystallinity, hindering industrialization.

Purpose Of The Study

  • To investigate crystallinity degradation in DRX-LVO.
  • To identify safer and more efficient lithiation reagents.
  • To correlate lattice parameters with electrochemical performance for fast-charging anodes.

Main Methods

  • Evaluation of lithiation reagents based on lone electron activity.
  • Density Functional Theory (DFT) calculations to analyze distortion mechanisms and migration barriers.
  • Crystallographic tuning of Li<sub>3</sub>V<sub>2</sub>O<sub>5</sub> by manipulating lattice dimensions.

Main Results

  • Lithium naphthalene identified as a safe and efficient lithiation reagent.
  • DFT elucidated the impact of a/b/c-axis variations on Li<sup>+</sup> migration barriers.
  • Optimized Li<sub>3</sub>V<sub>2</sub>O<sub>5</sub> with elongated a-axis dimensions achieved 80 mAh g<sup>-1</sup> at 20 A g<sup>-1</sup>.

Conclusions

  • Safe and efficient chemical lithiation of DRX-LVO is achievable.
  • Precise crystallographic design, particularly a-axis elongation, is crucial for high-performance fast-charging anodes.
  • This work provides a pathway for the industrialization of advanced battery materials.

Keywords:

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