%0 Journal Article
%A Choi, Ji Ung
%A Park, Yun Ji
%A Jo, Jae Hyeon
%A Kuo, Liang-Yin
%A Kaghazchi, Payam
%A Myung, Seung-Taek
%T Unraveling 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
%J ACS applied materials & interfaces
%V 10
%N 48
%@ 1944-8252
%C Washington, DC
%I Soc.
%M FZJ-2019-01034
%P 40978 - 40984
%D 2018
%X Layered 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.
%F PUB:(DE-HGF)16
%9 Journal Article
%$ pmid:30431251
%U <Go to ISI:>//WOS:000452694100003
%R 10.1021/acsami.8b16522
%U https://juser.fz-juelich.de/record/860250