Journal Article

FZJ-2019-01034

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png 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

Choi, J. U. ; Park, Y. J. ; Jo, J. H. ; Kuo, L.-Y.FZJ* ; Kaghazchi, P. (Corresponding author)FZJ* ; Myung, S.-T. (Corresponding author)

2018
Soc. Washington, DC

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Please use a persistent id in citations: doi:10.1021/acsami.8b16522

Abstract: 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.

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Contributing Institute(s):

1. Werkstoffsynthese und Herstellungsverfahren (IEK-1)

Research Program(s):

1. 131 - Electrochemical Storage (POF3-131) (POF3-131)

Appears in the scientific report 2019

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Database coverage:
; Clarivate Analytics Master Journal List ; Current Contents - Engineering, Computing and Technology ; Current Contents - Physical, Chemical and Earth Sciences ; IF >= 5 ; JCR ; NCBI Molecular Biology Database ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Web of Science Core Collection

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