Theoretical insight into oxygen vacancy formation in Li1.25Ni0.5Mn0.25O2 cathode material

被引：7

作者：

Chen, Yongzhong ^{[1
]}

Shu, Chunhua ^{[2
]}

Huang, Yingcui ^{[3
]}

He, Kerong ^{[2
]}

Hu, Wei ^{[1
]}

机构：

[1] Yuzhang Normal Univ, Nanchang 330103, Peoples R China

[2] Nanchang Normal Univ, Sch Phys & Elect Informat, Nanchang 330032, Peoples R China

[3] Jiangxi Tellhow Animat Coll, Nanchang 220052, Peoples R China

来源：

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS | 2024年 / 184卷

关键词：

O-vacancy; First-principles; Cathode; Li-rich; GENERALIZED GRADIENT APPROXIMATION; ELECTROCHEMICAL PROPERTIES; LI; RELEASE; BATTERY;

D O I：

10.1016/j.jpcs.2023.111714

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Here, we have studied the thermodynamic stability of lattice oxygen in Li-rich Co-free cathode material Li1.25Ni0.5Mn0.25O2 using first-principles calculations. It is found that the oxygen at O2 coordination is more likely to be released in Li-rich cathode Li1.25Ni0.5Mn0.25O2, and the stability of oxygen is closely related to temperature and oxygen partial pressure. The Li1.25Ni0.5Mn0.25O2 cathode will spontaneously form O-vacancies above 842 K. When the oxygen partial pressure increases to 22 atm, the lattice oxygen is stable even at 1000 K. The presence of O-vacancy will cause more localized charges, and Ni-ions will also undergo a reduction reaction in the electrode. This theoretical study gives new insight about the thermodynamic stability of lattice oxygen and will help to suppress the formation of O-vacancy in Li-rich cathode materials, paving the way for developing Li -rich cathode materials for next-generation Li-ion batteries.

引用

页数：6

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