Exploring battery cathode materials in the Li-Ni-O phase diagrams using structure prediction
- Resource Type
- article
- Authors
- Jiayi Cen; Bonan Zhu; David O Scanlon
- Source
- JPhys Energy, Vol 5, Iss 3, p 035005 (2023)
- Subject
- lithium-ion batteries
ab initio random structure searching
density functional theory
Production of electric energy or power. Powerplants. Central stations
TK1001-1841
Renewable energy sources
TJ807-830
- Language
- English
- ISSN
- 2515-7655
The Li-Ni-O phase diagram contains several electrochemically active ternary phases. Many compositions and structures in this phase space can easily be altered by (electro-)chemical processes, yielding many more (meta-)stable structures with interesting properties. In this study, we use ab initio random structure searching (AIRSS) to accelerate materials discovery of the Li-Ni-O phase space. We demonstrate that AIRSS can efficiently explore structures (e.g. LiNiO _2 ) displaying dynamic Jahn-Teller effects. A thermodynamically stable Li _2 Ni _2 O _3 phase which reduces the thermodynamic stability window of LiNiO _2 was discovered. AIRSS also encountered many dynamically stable structures close to the convex hull. Therefore, we confirm the presence of metastable Li-Ni-O phases by revealing their structures and properties. This work will allow Li-Ni-O phases to be more easily identified in future experiments and help to combat the challenges in synthesizing Li-Ni-O phases.