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Understanding the Role of Carbon Coatings in SEI Formation and Lithium Diffusion Kinetics Using First-principles Calculations
使用第一性原理计算了解碳涂层在SEI形成和锂扩散动力学中的作用
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Authors: Wei Cai et al. Journal: Nano Energy Abstract: Lithium-ion batteries (LIBs) are pivotal for the electrification of transportation and grid storage. The solid electrolyte interphase (SEI) layer and lithium diffusion kinetics within the anode material play critical roles in determining the performance, safety, and longevity of LIBs. In this study, we employ first-principles density functional theory (DFT) calculations to elucidate the role of carbon coatings on the formation of the SEI layer and the lithium diffusion process in commonly used LIB anode materials. Our results show that carbon coatings can significantly improve the stability of the SEI layer by modifying the surface reactivity of the anode materials. Additionally, we find that the carbon coating can facilitate faster lithium diffusion by acting as a diffusion pathway. |
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