Role of Ordered Ni Atoms in Li Layers for Li-Rich Layered Cathode Materials

Moon Young Yang, Sangryun Kim, Kyungsu Kim, Woosuk Cho, Jang Wook Choi, Yoon Sung Nam

研究成果: Article査読

29 被引用数 (Scopus)


Li-rich layered oxide materials are promising candidates for high-energy Li-ion batteries. They show high capacities of over 200 mAh g−1 with the additional occupation of Li in their transition metal layers; however, the poor cycle performance induced by an irreversible phase transition limits their use in practical applications. In recent work, an atomic-scale modified surface, in which Ni is ordered at 2c sites in the Li layers, significantly improves the performance in terms of reversible capacity and cycling stability. The role of the incorporated Ni on this performance, however, is not yet clearly understood. Here, the effects of the ordered Ni on Li battery performance are presented, based on first-principles calculations and experimental observations. The Ni substitution suppresses the oxygen loss by moderating the oxidation of oxygen ions during the delithiation process and forms bonds with adjacent oxygen after the first deintercalation of Li ions. These NiO bonds contribute to the formation of a solid surface, resulting in the improved cycling stability. Moreover, the multivalent Ni suppresses Mn migration to the Li-sites that causes the undesired phase transition. These findings from theoretical calculations and experimental observations provide insights to enhance the electrochemical performance of Li-rich layered oxides.

ジャーナルAdvanced Functional Materials
出版ステータスPublished - 2017 9月 20

ASJC Scopus subject areas

  • 化学 (全般)
  • 材料科学(全般)
  • 凝縮系物理学


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