La Doping LiNiO2 Cathode to Immobilize the Lattice Oxygen for Highly Stable Lithium-Ion Batteries

IF 9.6 1区材料科学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Nano Letters Pub Date : 2025-03-25 DOI:10.1021/acs.nanolett.5c00031

Mei-Tong Wei, Lu Wu, Zhi-Yi Hu, Kun-Xiao Wu, Jing-Yi Sun, Zhi-Wen Yin, Zhi-Rong Li, Xiao-Yu Yang, Yu Li, Gustaaf Van Tendeloo, Bao-Lian Su

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Abstract

LiNiO₂ (LNO) with a high theoretical capacity and entirely free of cobalt has aroused much attention as a promising cathode material for lithium-ion batteries (LIBs). The rapid capacity decay, however, obstructs its commercialization. We first propose a strategy of La lattice-doping in the LNO (La-LNO) as a high-stability cathode for LIBs. Density-functional theory calculations suggest that the La dopant occupies the Ni-sites to stabilize the lattice oxygen due to a strengthening of the transition metal–oxygen bonds and mitigation of the charge compensation. La lattice-doped LNO cathode materials were fabricated successfully and had a specific capacity of 159.6 mAh g^–1 after 100 cycles at 1 C with a capacity retention of 94.2% and a voltage retention of 99.9%. Atomic characterization reveals that La-LNO effectively inhibits the oxygen release and phase transformation during the cycling process. Our strategy provides leading guidance for designing practical high-performance LNO cathode materials for advanced LIBs.

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La掺杂LiNiO2阴极固定化高稳定锂离子电池晶格氧

LiNiO2 （LNO）作为一种极具发展前景的锂离子电池正极材料，具有较高的理论容量和完全不含钴的特点，受到了广泛的关注。然而，容量的快速衰减阻碍了其商业化。我们首先提出了一种在LNO中掺杂La晶格的策略（La-LNO）作为锂离子电池的高稳定性阴极。密度泛函理论计算表明，由于过渡金属-氧键的增强和电荷补偿的减弱，La掺杂剂占据了ni位点以稳定晶格氧。成功制备了掺杂La晶格的LNO正极材料，在1℃下循环100次后，其比容量为159.6 mAh g-1，容量保持率为94.2%，电压保持率为99.9%。原子表征表明，La-LNO能有效抑制循环过程中的氧释放和相变。我们的策略为设计实用的高性能锂离子电池正极材料提供了指导。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Nano Letters 工程技术-材料科学：综合

CiteScore

16.80

自引率

2.80%

发文量

1182

审稿时长

1.4 months

期刊介绍： Nano Letters serves as a dynamic platform for promptly disseminating original results in fundamental, applied, and emerging research across all facets of nanoscience and nanotechnology. A pivotal criterion for inclusion within Nano Letters is the convergence of at least two different areas or disciplines, ensuring a rich interdisciplinary scope. The journal is dedicated to fostering exploration in diverse areas, including: - Experimental and theoretical findings on physical, chemical, and biological phenomena at the nanoscale - Synthesis, characterization, and processing of organic, inorganic, polymer, and hybrid nanomaterials through physical, chemical, and biological methodologies - Modeling and simulation of synthetic, assembly, and interaction processes - Realization of integrated nanostructures and nano-engineered devices exhibiting advanced performance - Applications of nanoscale materials in living and environmental systems Nano Letters is committed to advancing and showcasing groundbreaking research that intersects various domains, fostering innovation and collaboration in the ever-evolving field of nanoscience and nanotechnology.