Microscopic insights into the ring-opening reaction of ethylene carbonate on LiCoO <sub>2</sub> by on-the-fly machine learning molecular dynamics
On-the-fly machine learning molecular dynamics simulations reveal spontaneous EC ring-opening and self-healing dynamics at the LiCoO 2 /EC interface at 300 K as well as the substantial role of surface Li-deficiency in promoting EC ring-opening.
Authors
- Yurui Gao (ORCID: https://orcid.org/0000-0001-7486-8134)
- Shixian Wang (ORCID: https://orcid.org/0000-0003-2086-735X)
- Ying Ou (ORCID: https://orcid.org/0000-0002-4691-7733)
- Zhijun Zhang (ORCID: https://orcid.org/0000-0001-7529-9340)
- Chunwen Sun (ORCID: https://orcid.org/0000-0002-3610-9396)
- Zhaoxiang Wang
- Fanghui Mi
- Rui Luo (ORCID: https://orcid.org/0000-0002-9941-8647)
Institutions
- Chinese Academy of Sciences (CN)
- China University of Mining and Technology (CN)
- National Center for Nanoscience and Technology (CN)
- Institute of Physics (CN)
- University of Chinese Academy of Sciences (CN)
Publication Details
- Journal
- Journal of Materials Chemistry A
- Published
- 2025-01-01
- DOI
- https://doi.org/10.1039/d5ta01193k
- Citations
- 1
- Primary Topic
- Machine Learning in Materials Science
- Type
- article
- Field-Weighted Citation Impact
- 0.52