首页|Cooperative structure of Li/Ni mixing and stacking faults for achieving high-capacity Co-free Li-rich oxides

Cooperative structure of Li/Ni mixing and stacking faults for achieving high-capacity Co-free Li-rich oxides

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Co-free Li-rich layered oxides(LLOs)are emerging as promising cathode materials for Li-ion batteries due to their low cost and high capacity.However,they commonly face severe structural instability and poor electrochemical activity,leading to diminished capacity and voltage performance.Herein,we introduce a Co-free LLO,Li1.167Ni0.222Mn0.611O2(Cf-L1),which features a cooperative structure of Li/Ni mixing and stacking faults.This structure regulates the crystal and electronic structures,resulting in a higher dis-charge capacity of 300.6 mA h g-1 and enhanced rate capability compared to the typical Co-free LLO,Li1.2Ni0.2Mn0.6O2(Cf-Ls).Density functional theory(DFT)indicates that Li/Ni mixing in LLOs leads to increased Li-O-Li configurations and higher anionic redox activities,while stacking faults further opti-mize the electronic interactions of transition metal(TM)3d and non-bonding O 2p orbitals.Moreover,stacking faults accommodate lattice strain,improving electrochemical reversibility during charge/dis-charge cycles,as demonstrated by the in situ XRD of Cf-L1 showing less lattice evolution than Cf-Ls.This study offers a structured approach to developing Co-free LLOs with enhanced capacity,voltage,rate capability,and cyclability,significantly impacting the advancement of the next-generation Li-ion batteries.

Co-free Li-rich oxidesLi/Ni mixingStacking faultsElectronic structure

Zhen Wu、Yu-Han Zhang、Hao Wang、Zewen Liu、Xudong Zhang、Xin Dai、Kunyang Zou、Xiaoming Lou、Xuechen Hu、Lijing Ma、Yan Liu、Yongning Liu

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State Key Laboratory for Mechanical Behavior of Materials,Xi'an Jiaotong University,Xi'an,710049,Shaanxi,China

Qingdao Industrial Energy Storage Research Institute,Qingdao Institute of Bioenergy and Bioprocess Technology,Chinese Academy of Sciences,Qingdao 266101,Shandong,China

Hefei Advanced Computing Center Operation Management Corp Ltd,Hefei 230088,Anhui,China

State Key Laboratory for Mechanical Behavior of Materials,Xi'an Jiaotong University,Xi'an 710049,Shaanxi,China

Center for High Performance Computing,Network Information Center,Xi'an Jiaotong University,Xi'an 710049,Shaanxi,China

Wuhan Dongfeng Motor Corporation Ltd,Wuhan 430056,Hubei,China

School of Materials Science and Intelligent Engineering,Nanjing University,Suzhou 215163,Jiangsu,China

Key Laboratory of MEMS of the Ministry of Education,Southeast University,Nanjing 210096,Jiangsu,China

International Research Center for Renewable Energy,State Key Laboratory of Multiphase Flow in Power Engineering,Xi'an Jiaotong University,Xi'an 710049,Shaanxi,China

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National Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaNatural Science Foundation of Shanxi Provincial

5220204651602246518011442021JQ-034

2024

10.1016/j.jechem.2024.03.050

能源化学
中国科学院大连化学物理研究所 中国科学院成都有机化学研究所

能源化学

CSTPCDEI
影响因子：0.654
ISSN：2095-4956
年,卷(期)：2024.95(8)