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Tunable Li-ion diffusion properties in MoSSe bilayer anodes by strain gradient.
Li Zhong1, Xiaobao Li1, Yuxue Pu1
1School of Civil Engineering, Hefei University of Technology, Anhui 230009, China. xiaobaoli@hfut.edu.cn.
Physical Chemistry Chemical Physics : PCCP
|December 14, 2023
Summary
Strain gradients in layered MoSSe nanostructures significantly impact lithium-ion (Li-ion) diffusion in battery anodes. Applying a positive strain gradient can boost Li-ion diffusion coefficients by up to 100 times, enhancing battery performance.
Area of Science:
- Materials Science
- Electrochemistry
- Computational Physics
Background:
- Layered MoSSe nanostructures are promising anode materials for lithium-ion (Li-ion) batteries.
- Efficient ion diffusion is crucial for high-performance ionic batteries.
Purpose of the Study:
- To systematically explore Li-ion migration paths and energy barriers in MoSSe bilayer anodes.
- To investigate the effect of stacking patterns and strain gradients on Li-ion diffusion properties.
Main Methods:
- First-principles simulations were employed to model Li-ion diffusion in MoSSe bilayer anodes.
- Analysis included varying stacking patterns and applying uniform and gradient strain.
Main Results:
- Diffusion properties are highly sensitive to interfaces and stacking configurations.
- Positive strain gradients significantly reduce diffusion energy barriers, increasing diffusion coefficients.
- A strain gradient of 0.02 Å⁻¹ enhanced diffusion by approximately 100 times compared to pristine MoSSe.
- Strain gradients are more efficient than uniform strain in lowering diffusion barriers.
Conclusions:
- Flexo-diffusion coupling is the underlying mechanism responsible for strain gradient effects.
- This study offers insights for optimizing MoSSe-based battery anodes through strain engineering.
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