TY  - JOUR
AU  - Choi, Ji Ung
AU  - Park, Yun Ji
AU  - Jo, Jae Hyeon
AU  - Kuo, Liang-Yin
AU  - Kaghazchi, Payam
AU  - Myung, Seung-Taek
TI  - 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
JO  - ACS applied materials & interfaces
VL  - 10
IS  - 48
SN  - 1944-8252
CY  - Washington, DC
PB  - Soc.
M1  - FZJ-2019-01034
SP  - 40978 - 40984
PY  - 2018
AB  - 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.
LB  - PUB:(DE-HGF)16
C6  - pmid:30431251
UR  - <Go to ISI:>//WOS:000452694100003
DO  - DOI:10.1021/acsami.8b16522
UR  - https://juser.fz-juelich.de/record/860250
ER  -