首页|Atomistic understanding of capacity loss in LiNiO2 for high-nickel Li-ion batteries:First-principles study

Atomistic understanding of capacity loss in LiNiO2 for high-nickel Li-ion batteries:First-principles study

扫码查看
原文链接
  • NETL
  • NSTL
  • 万方数据
Combining the first-principles calculations and structural enumeration with recognition,the delithiation process of LiNiO2 is investigated,where various supercell shapes are considered in order to obtain the formation energy of LixNiO2.Meanwhile,the voltage profile is simulated and the ordered phases of lithium vacancies corresponding to concentrations of 1/4,2/5,3/7,1/2,2/3,3/4,5/6,and 6/7 are predicted.To understand the capacity decay in the experiment during the charge/discharge cycles,deoxygenation and Li/Ni antisite defects are calculated,revealing that the chains of oxygen vacancies will be energetically preferrable.It can be inferred that in the absence of oxygen atom in high delithiate state,the diffusion of Ni atoms is facilitated and the formation of Li/Ni antisite is induced.

Li-ion batteryground stateformation energyoxygen vacancyLi/Ni antisite

彭率、陈丽娟、何长春、杨小宝

展开 >

School of Physics and Optoelectronics,South China University of Technology,Guangzhou 510000,China

Center of Excellence for Advanced Materials,Dongguan 523808,China

Science Fund of the Guangdong Major Project of Basic and Applied Basic Research,ChinaFund of the science and Technology Program of Guangzhou,China

2019B030302011202201010090

2024

10.1088/1674-1056/ad2a72

中国物理B(英文版)
中国物理学会和中国科学院物理研究所

中国物理B(英文版)

CSTPCDEI
影响因子：0.995
ISSN：1674-1056
年,卷(期)：2024.33(5)
  • 30