Abstract
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.
基金项目
Science Fund of the Guangdong Major Project of Basic and Applied Basic Research,China(2019B030302011)
Fund of the science and Technology Program of Guangzhou,China(202201010090)
NETL
NSTL
万方数据