Li‐rich oxide cathodes are of prime importance for the development of high‐energy lithium‐ion batteries (LIBs). Li‐rich layered oxides, however, always undergo irreversible structural evolution, leading to inevitable capacity and voltage decay during cycling. Meanwhile, Li‐rich cation‐disordered rock‐salt oxides usually exhibit sluggish kinetics and inferior cycling stability, despite their firm structure and stable voltage output. Herein, a new Li‐rich rock‐salt oxide Li2Ni1/3Ru2/3O3with
Cation‐disordered lithium‐excess metal oxides have recently emerged as a promising new class of high‐energy‐density cathode materials for Li‐ion batteries, but the exploration of disordered materials has been hampered by their vast and unexplored composition space. This study proposes a practical methodology for the identification of stable cation‐disordered rocksalts. Here, it is established that the efficient method, which makes use of special quasirandom structures, correctly predicts cation‐ordering strengths in agreement with accurate Monte‐Carlo simulations and experimental observations. By applying the approach to the composition space of ternary oxides with formula unit Li
- PAR ID:
- 10235148
- Publisher / Repository:
- Wiley Blackwell (John Wiley & Sons)
- Date Published:
- Journal Name:
- Advanced Energy Materials
- Volume:
- 6
- Issue:
- 15
- ISSN:
- 1614-6832
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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