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000860250 1001_ $$0P:(DE-HGF)0$$aChoi, Ji Ung$$b0
000860250 245__ $$aUnraveling the Role of Earth-Abundant Fe in the Suppression of Jahn–Teller Distortion of P′2-Type Na 2/3 MnO 2 : Experimental and Theoretical Studies
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000860250 520__ $$aLayered Na2/3MnO2 suffers from capacity loss due to Jahn–Teller (J–T) distortion by Mn3+ ions. Herein, density functional theory calculations suggest Na2/3[FexMn1–x]O2 suppresses the J–T effect. The Fe substitution results in a decreased oxygen–metal–oxygen length, leading to decreases in the b and c lattice parameters but an increase in the a lattice constant. As a result, the capacity retention and rate capability are enhanced with an additional redox pair associated with Fe4+/3+. Finally, the thermal properties are improved, with the Fe substitution delaying the exothermic reaction and reducing exothermic heat.
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000860250 7001_ $$0P:(DE-HGF)0$$aPark, Yun Ji$$b1
000860250 7001_ $$0P:(DE-HGF)0$$aJo, Jae Hyeon$$b2
000860250 7001_ $$0P:(DE-Juel1)177014$$aKuo, Liang-Yin$$b3$$ufzj
000860250 7001_ $$0P:(DE-Juel1)174502$$aKaghazchi, Payam$$b4$$eCorresponding author$$ufzj
000860250 7001_ $$00000-0001-6888-5376$$aMyung, Seung-Taek$$b5$$eCorresponding author
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