Impact of ultrathin coating layer on lithium-ion intercalation into particles for lithium-ion batteries
Impact of ultrathin coating layer on lithium-ion intercalation into particles for lithium-ion batteries
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DOI：
10.1016/j.cej.2022.135565
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发表时间：
2022-03
影响因子：
15.1
通讯作者：
Yufang He;Hiep Pham;Xinhua Liang;Jonghyun Park
中科院分区：
文献类型：
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作者：
Yufang He;Hiep Pham;Xinhua Liang;Jonghyun Park
通过原子层沉积（ALD）在电池材料上涂覆超薄膜已被证明是用于提高电池性能的有效技术。然而，对锂通过涂层和活性材料之间的界面嵌入到活性材料中的基本理解尚不清楚，这使得难以优化ALD涂层策略。此外，与大多数活性材料一样，涂层在插层过程中可能发生体积变化，这可能产生有害的结构变化和层的机械失效。在这项工作中，第一性原理计算进行，以揭示活性材料颗粒上的涂层的行为，通过专注于嵌入能量的变化，锂离子传输，电子化学势的变化，和涂层的结构变化。分析全面解释了实验观察到的CeO2涂层LiMn2O4颗粒表现出更好的容量和循环性能比Al2O3涂层相同的颗粒。从这项工作中传授的基础知识提供了关于ALD涂层在锂离子电池性能和容量保持中的有益作用的重要理解。
Ultrathin film coatings on battery materials via atomic layer deposition (ALD) have been demonstrated as an efficient technology for battery performance enhancement. However, the fundamental understanding on lithium intercalation into active materials through the interface between the coating and active materials is unclear, which makes it difficult to optimize ALD coating strategies. Further, like most active materials, a coating layer can undergo volume change during the intercalation process, which can produce detrimental structural changes and mechanical failure of the layer. In this work, first-principles calculations are conducted to reveal the behavior of a coating layer on an active material particle by focusing on the intercalation energy variation, lithium-ion transport, electron chemical potential change, and structural changes of the coating layer. The analysis comprehensively explains an experimental observation that a CeO2coating on LiMn2O4particles exhibits better performance in capacity and cycling than an Al2O3coating on the same particles. The fundamental knowledge imparted from this work provides an important understanding about the beneficial role of ALD coatings in lithium-ion battery performance and capacity retention.