Atomistic understanding of capacity loss in LiNiO_(2)for high-nickel Li-ion batteries:First-principles study  

作　　者：彭率 陈丽娟 何长春 杨小宝 Shuai Peng;Li-Juan Chen;Chang-Chun He;Xiao-Bao Yang(School of Physics and Optoelectronics,South China University of Technology,Guangzhou 510000,China;Center of Excellence for Advanced Materials,Dongguan 523808,China)

机构地区：[1]School of Physics and Optoelectronics,South China University of Technology,Guangzhou 510000,China [2]Center of Excellence for Advanced Materials,Dongguan 523808,China

出　　处：《Chinese Physics B》2024年第5期625-629,共5页中国物理B（英文版）

基　　金：Project supported by the Science Fund of the Guangdong Major Project of Basic and Applied Basic Research,China(Grant No.2019B030302011);the Fund of the Science and Technology Program of Guangzhou,China(Grant No.202201010090)。

摘　　要：Combining the first-principles calculations and structural enumeration with recognition,the delithiation process of LiNiO_(2)is investigated,where various supercell shapes are considered in order to obtain the formation energy of Li_(x)NiO_(2).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.

关 键 词：Li-ion battery ground state formation energy oxygen vacancy Li/Ni antisite 

分 类 号：TM912[电气工程—电力电子与电力传动] O469[理学—凝聚态物理]