CMDD @ KAIST

Computational materials science

The structural and chemical origin of the oxygen redox activity in layered and cation-disordered Li-excess cathode materials

Nature Chemistry 8, 692 (2016) ‡equally contributed.

Research question

Which local atomic environments allow oxygen to supply additional charge capacity in lithium-rich cathodes?

Key result

Lithium-rich coordination, including Li–O–Li arrangements, creates oxygen electronic states that can be oxidized more readily. This connected oxygen redox to local structure and provided a basis for cathode design.

Research contribution

Dong-Hwa Seo performed DFT calculations and co-developed the theory with Jinhyuk Lee. They jointly designed project details and analyzed the results under Gerbrand Ceder’s supervision. This work predates the current KAIST group.

Research image for The structural and chemical origin of the oxygen redox activity in layered and cation-disordered Li-excess cathode materials
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Impact Factor 24.5 · Top 2.6%
Best-ranked category
Chemistry, Multidisciplinary
JCR rank
7 / 250 journals · Top 2.6%
View in Journal Citation Reports ↗
Citation details & BibTeX
@article{pub532016,
  title = {{The structural and chemical origin of the oxygen redox activity in layered and cation-disordered Li-excess cathode materials}},
  author = {Seo, Dong-Hwa and Lee, Jinhyuk and Urban, Alexander and Malik, Rahul and Kang, ShinYoung and Ceder, Gerbrand},
  journal = {Nature Chemistry},
  year = {2016},
  volume = {8},
  number = {7},
  pages = {692--697},
  doi = {10.1038/nchem.2524},
  url = {https://doi.org/10.1038/nchem.2524}
}

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