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Unraveling the Role of Earth-Abundant Fe in the Suppression of Jahn–Teller Distortion of P′2-Type Na2/3MnO2: Experimental and Theoretical Studies
journal contribution
posted on 2018-11-15, 00:00 authored by Ji Ung Choi, Yun Ji Park, Jae Hyeon Jo, Liang-Yin Kuo, Payam Kaghazchi, Seung-Taek MyungLayered
Na2/3MnO2 suffers from capacity loss due to
Jahn–Teller (J–T) distortion by Mn3+ ions.
Herein, density functional theory calculations suggest Na2/3[FexMn1–x]O2 suppresses the J–T effect. The Fe substitution
results in a decreased oxygen–metal–oxygen length, leading
to decreases in the b and c lattice
parameters but an increase in the a lattice constant.
As a result, the capacity retention and rate capability are enhanced
with an additional redox pair associated with Fe4+/3+.
Finally, the thermal properties are improved, with the Fe substitution
delaying the exothermic reaction and reducing exothermic heat.