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Synthesis, electrochemical properties, and phase stability of Li2NiO2 with the Immm structure

Cited 38 time in Web of Science Cited 39 time in Scopus
Authors
Kang, Kisuk; Chen, Ching-Hsiang; Hwang, Bing Joe; Ceder, Gerbrand
Issue Date
2004-06
Citation
Chemistry of Materials, Vol.16 No.13, pp.2685-2690
Abstract
The electrochemical properties and phase stability of the orthorhombic Immm structure of composition Li2NiO2 are studied experimentally and with first principles calculations. The material shows a high specific charge capacity of about 320 mAh/g and discharge capacity of about 240 mAh/g at the first cycle. The experimental results and first principles calculations all indicate that the orthorhombic Immm structure is rather prone to phase transformation to a close-packed layered structure during the electrochemical cycling. The possibility of stabilizing the orthorhombic Immm structure during the electrochemical cycling by partial substitution of Ni is also evaluated. A detailed analysis of the crystal field energy difference between octahedral and square-planar coordinated Ni2+ indicates that crystal field effects may not be large enough to stabilize Ni2+ in a square planar environment when the cost of electron pairing is taken into account. Rather, we attribute the stability of Li2NiO2 in the Immm structure to the more favorable Li arrangement as compared to a possible Li2NiO2 structure with octahedral Ni.
ISSN
0897-4756
URI
http://hdl.handle.net/10371/165196
DOI
https://doi.org/10.1021/cm049922h
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College of Engineering/Engineering Practice School (공과대학/대학원)Dept. of Material Science and Engineering (재료공학부) Journal Papers (저널논문_재료공학부)
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