Please use this identifier to cite or link to this item: https://doi.org/10.1149/1.1765032
Title: Combining Ab initio computation with experiments for designing new electrode materials for advanced lithium batteries: LiNi 1/3Fe 1/6Co 1/6Mn 1/3O 2
Authors: Meng, Y.S.
Wu, Y.W.
Hwang, B.J.
Li, Y. 
Ceder, G.
Issue Date: 2004
Citation: Meng, Y.S., Wu, Y.W., Hwang, B.J., Li, Y., Ceder, G. (2004). Combining Ab initio computation with experiments for designing new electrode materials for advanced lithium batteries: LiNi 1/3Fe 1/6Co 1/6Mn 1/3O 2. Journal of the Electrochemical Society 151 (8) : A1134-A1140. ScholarBank@NUS Repository. https://doi.org/10.1149/1.1765032
Abstract: An initial search with density functional theory to sort through potential cathode materials based on their Li intercalation potentials and electronic structures was carried on LiNi 1/3TM1 1/3TM2 1/3O 2 systems, where TM1 is a 3+ transition metal (Co 3+, Al 3+, Fe 3+ etc.) and TM2 is a 4+ transition metal (Ti 4+, Zr 4+, Mn 4+ etc.). Fe substitution is found to be advantageous because among the compounds investigated it shows the lowest voltage at the last stage of the charge. LiNi 1/3Fe 1/6Co 1/6Mn 1/3O 2 was synthesized by a sol-gel method and used to confirm that Fe substitution leads to a lower potential at the end of charge, Both X-ray photoelectron spectroscopy and first principles electronic structure computations indicate that Ni and Fe are simultaneously oxidized in this material. Computations further indicate that Co will only be oxidized at the very end of charge. The LiNi 1/3Fe 1/6Co 1/6Mn 1/3O 2 compound synthesized at 750°C shows reversible capacity of ISO mAh/g with reasonably good capacity retention. © 2004 The Electrochemical Society. All rights reserved.
Source Title: Journal of the Electrochemical Society
URI: http://scholarbank.nus.edu.sg/handle/10635/114306
ISSN: 00134651
DOI: 10.1149/1.1765032
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