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Controlling Na diffusion by rational design of Si-based layered architectures
Vadym V Kulish1, Oleksandr I Malyi, Man-Fai Ng
1Singapore University of Technology and Design, 20 Dover Drive, Singapore 138682, Singapore. wuping@sutd.edu.sg vadym_kulish@sutd.edu.sg.
Physical Chemistry Chemical Physics : PCCP
|January 24, 2014
Summary
Polysilane and silicene facilitate sodium (Na) and lithium (Li) ion storage and diffusion, unlike bulk silicon. Polysilane shows potential as a high-rate anode material for next-generation batteries.
Area of Science:
- Materials Science
- Computational Chemistry
- Electrochemistry
Background:
- Bulk silicon (Si) has limitations for sodium-ion (Na-ion) and lithium-ion (Li-ion) battery anodes.
- Layered silicon materials offer potential for improved battery performance.
Purpose of the Study:
- To investigate Na and Li insertion and diffusion in layered Si materials (polysilane, silicene) compared to bulk Si.
- To evaluate polysilane and silicene as potential anode materials for Na-ion and Li-ion batteries.
Main Methods:
- Density functional theory (DFT) calculations were employed.
- Systematic investigation of Na and Li ion energetics and diffusion barriers in various Si structures.
Main Results:
- Na insertion is energetically unfavorable in bulk Si but feasible in polysilane and silicene.
- Na diffusion energy barrier significantly reduced in polysilane (0.41 eV) compared to bulk Si (1.06 eV).
- Layered Si structures offer improved binding energetics and diffusion kinetics for Na ions due to surface area and free volume.
Conclusions:
- Polysilane and silicene demonstrate superior Na and Li ion storage capabilities over bulk Si.
- Polysilane is a promising anode material for high-rate Na-ion and Li-ion batteries.
