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Accelerating solid diffusion and suppressing phase transition in LiV3O8via calcium doping at lithium sites
Yinsheng Xu1, Xiaoxiao Wang, Zhengnan Wang
1Faculty of Materials Science and Chemistry, China University of Geosciences, Wuhan 430074, China. spwang@cug.edu.cn bright_xyz@126.com.
Nanoscale
|May 2, 2020
Summary
Calcium doping stabilizes LiV3O8 structure, preventing phase transitions and enhancing lithium-ion diffusion for better battery performance. This research offers key insights for commercializing LiV3O8 in lithium-ion batteries.
Area of Science:
- Materials Science
- Electrochemistry
- Solid-State Chemistry
Background:
- Lithium vanadium oxide (LiV3O8) undergoes phase transitions during cycling, causing structural instability and capacity fade.
- Sluggish lithium-ion diffusion and concentration polarization limit LiV3O8 performance in batteries.
Purpose of the Study:
- To investigate the effect of calcium (Ca) doping on the structural and electrochemical properties of LiV3O8.
- To elucidate the mechanisms behind improved lithium-ion diffusion and phase transition suppression in Ca-doped LiV3O8.
Main Methods:
- Synthesis and characterization of Ca-doped and undoped LiV3O8.
- Electrochemical performance evaluation.
- Atomic-scale calculations and variable-cell Nudged-Elastic-Band (VCNEB) calculations to study structural evolution and ion diffusion paths.
Main Results:
- Ca doping effectively suppresses the undesirable α-β phase transition in LiV3O8.
- Calcium ions stabilize the LiV3O8 structure by increasing interlayer distance and extending the active (001) plane.
- Ca doping facilitates anisotropic lithium-ion diffusion and hinders phase transformation kinetically.
Conclusions:
- Ca doping is a promising strategy to enhance the electrochemical performance and stability of LiV3O8 for lithium-ion batteries.
- Understanding the kinetic factors governing phase transformation is crucial for optimizing LiV3O8 materials.
- This study provides valuable insights for the commercialization of LiV3O8 in energy storage applications.
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