Facile migration of potassium ions in a ternary P3-type K0.5[Mn0.8Fe0.1Ni0.1]O2 cathode in rechargeable potassium batteries
- Authors
- Choi, Ji Ung; Kim, Jongsoon; Jo, Jae Hyeon; Kim, Hee Jae; Jung, Young Hwa; Ahn, Do-Cheon; Sun, Yang-Kook; Myung, Seung-Taek
- Issue Date
- Mar-2020
- Publisher
- ELSEVIER
- Keywords
- Layered; First-principles calculation; Cathode; Potassium; Batteries
- Citation
- ENERGY STORAGE MATERIALS, v.25, pp.714 - 723
- Indexed
- SCIE
SCOPUS
- Journal Title
- ENERGY STORAGE MATERIALS
- Volume
- 25
- Start Page
- 714
- End Page
- 723
- URI
- https://scholarworks.bwise.kr/hanyang/handle/2021.sw.hanyang/2074
- DOI
- 10.1016/j.ensm.2019.09.015
- ISSN
- 2405-8297
- Abstract
- A ternary P3-type K0.5[Mn0.8Fe0.1Ni0.1]O2 material is introduced, herein, as a promising cathode material for K ion batteries. The disadvantages associated with Mn-based layered cathode materials – structural degradation and capacity deterioration – are overcome by the partial replacement of Mn3+ with Fe3+ and Ni2+, which tends to increase the average oxidation state of Mn to 3.75+. First-principles calculation predicts the sequence of redox pairs from Mn3+/4+, Fe3+/4+, and Ni2+/3+ with increasing the operating voltage to 3.9 V K0.5[Mn0.8Fe0.1Ni0.1]O2 exhibits a high reversible discharge capacity (~120 mAh g−1) and excellent structural integrity over 300 cycles (74% capacity retention) between 1.5 – 3.9 V at 50 mA g−1. This outstanding performance of K0.5[Mn0.8Fe0.1Ni0.1]O2 is attributed to the slight structural variation (~4.1%) of its P3–O3 phase transition predicted by the first principles calculation. Surprisingly, the obtained capacity reaches 76 mAh g−1 at a rate of 2.5 A g−1, in which the facile migration of K ions is explained by the low activation energy barrier of ~438 meV predicted by the nudged elastic band (NEB) method.
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