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Improving the performance of silicon monoxide anodes via tuning a multiple pre-doping system: a first-principles
Wei Xie1, Chunlei Pang1, Peng He1
1BTR New Material Group Co. Ltd, Xitian High-Tech Industrial Park, Guangming New District, Shenzhen 518106, China. renjianguo@btrchina.com.
Physical Chemistry Chemical Physics : PCCP
|March 10, 2022
Summary
Novel multiple pre-doping of silicon monoxide (SiO) with Li-NaMg enhances lithium-ion battery anodes. This approach improves initial coulombic efficiency and cycle stability by reducing volume expansion and preventing lithium ion trapping.
Area of Science:
- Materials Science
- Electrochemistry
- Computational Materials Science
Background:
- Silicon monoxide (SiO) shows promise as a high-performance anode material for lithium-ion batteries (LIBs).
- Commercial application of SiO is hindered by low initial coulombic efficiency and significant volume expansion during cycling.
- Pre-lithiation is a known strategy to address these issues, but current methods are limited by expensive "pre-lithiation" sources.
Purpose of the Study:
- To theoretically investigate a novel multiple pre-doping strategy for silicon monoxide anodes using a Li-NaMg-SiO system.
- To compare the lithiation behavior and doping effects of the Li-NaMg-SiO system against the traditional Li-SiO system.
- To elucidate the mechanisms behind improved performance in multi-doped SiO systems for advanced LIBs.
Main Methods:
- Theoretical investigation of silicon monoxide (SiO) with multiple pre-doping elements (Li, Na, Mg).
- Comparative analysis of lithiation behavior between Li-NaMg-SiO and Li-SiO systems.
- Density of States (DOS) calculations and analysis of root mean square deviation (RMSD) and volume expansion.
Main Results:
- The Li-NaMg-SiO system exhibits controlled O-Li coordination numbers, suggesting beneficial structural reorganizations during lithiation.
- Co-doping with Na and Mg prevents active Li ion trapping, leading to increased initial coulombic efficiency.
- The binary doping system (Li-NaMg-SiO) demonstrates higher ion conductivity and reduced volume expansion, improving cycle stability due to loose, amorphous structures.
Conclusions:
- Multiple pre-doping of silicon monoxide with Li, Na, and Mg offers a promising strategy to overcome performance limitations in LIB anodes.
- The study highlights the significant impact of multiple doping sources on the lithiation process and structural stability of SiO.
- This research provides valuable insights for designing high-performance, stable anode materials by leveraging the effects of multiple dopants.
