Exploring battery cathode materials in the Li-Ni-O phase diagrams using structure prediction
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 ran...
| Main Authors: | , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
IOP Publishing
2023-01-01
|
| Series: | JPhys Energy |
| Subjects: | |
| Online Access: | https://doi.org/10.1088/2515-7655/acdd9c |
| _version_ | 1797793754882506752 |
|---|---|
| author | Jiayi Cen Bonan Zhu David O Scanlon |
| author_facet | Jiayi Cen Bonan Zhu David O Scanlon |
| author_sort | Jiayi Cen |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-03-13T02:51:48Z |
| format | Article |
| id | doaj.art-c451e06ba9f94937bcf713be39603d1a |
| institution | Directory Open Access Journal |
| issn | 2515-7655 |
| language | English |
| last_indexed | 2024-03-13T02:51:48Z |
| publishDate | 2023-01-01 |
| publisher | IOP Publishing |
| record_format | Article |
| series | JPhys Energy |
| spelling | doaj.art-c451e06ba9f94937bcf713be39603d1a2023-06-28T10:20:28ZengIOP PublishingJPhys Energy2515-76552023-01-015303500510.1088/2515-7655/acdd9cExploring battery cathode materials in the Li-Ni-O phase diagrams using structure predictionJiayi Cen0https://orcid.org/0000-0001-8208-1147Bonan Zhu1https://orcid.org/0000-0001-5601-6130David O Scanlon2https://orcid.org/0000-0001-9174-8601Department of Chemistry and Thomas Young Centre, University College London , 20 Gordon Street, London WC1H 0AJ, United Kingdom; The Faraday Institution, Quad One, Harwell Science and Innovation Campus , Didcot OX11 0RA, United KingdomDepartment of Chemistry and Thomas Young Centre, University College London , 20 Gordon Street, London WC1H 0AJ, United Kingdom; The Faraday Institution, Quad One, Harwell Science and Innovation Campus , Didcot OX11 0RA, United KingdomDepartment of Chemistry and Thomas Young Centre, University College London , 20 Gordon Street, London WC1H 0AJ, United Kingdom; The Faraday Institution, Quad One, Harwell Science and Innovation Campus , Didcot OX11 0RA, United KingdomThe 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.https://doi.org/10.1088/2515-7655/acdd9clithium-ion batteriesab initio random structure searchingdensity functional theory |
| spellingShingle | Jiayi Cen Bonan Zhu David O Scanlon Exploring battery cathode materials in the Li-Ni-O phase diagrams using structure prediction JPhys Energy lithium-ion batteries ab initio random structure searching density functional theory |
| title | Exploring battery cathode materials in the Li-Ni-O phase diagrams using structure prediction |
| title_full | Exploring battery cathode materials in the Li-Ni-O phase diagrams using structure prediction |
| title_fullStr | Exploring battery cathode materials in the Li-Ni-O phase diagrams using structure prediction |
| title_full_unstemmed | Exploring battery cathode materials in the Li-Ni-O phase diagrams using structure prediction |
| title_short | Exploring battery cathode materials in the Li-Ni-O phase diagrams using structure prediction |
| title_sort | exploring battery cathode materials in the li ni o phase diagrams using structure prediction |
| topic | lithium-ion batteries ab initio random structure searching density functional theory |
| url | https://doi.org/10.1088/2515-7655/acdd9c |
| work_keys_str_mv | AT jiayicen exploringbatterycathodematerialsintheliniophasediagramsusingstructureprediction AT bonanzhu exploringbatterycathodematerialsintheliniophasediagramsusingstructureprediction AT davidoscanlon exploringbatterycathodematerialsintheliniophasediagramsusingstructureprediction |