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The Li intercalation potential of LiMPO4 and LiMSiO4 olivines with M = Fe, Mn, Co, Ni

Cited 334 time in Web of Science Cited 350 time in Scopus
Authors
Zhou, Fei; Cococcioni, Matteo; Kang, Kisuk; Ceder, Gerbrand
Issue Date
2004-11
Citation
Electrochemistry Communications, Vol.6 No.11, pp.1144-1148
Keywords
battery cathodedensity functional theoryLDA plus Uolivineredox potential
Abstract
The Li intercalation potential of LiMPO4 and LiMSiO4 compounds with M = Fe, Mn, Co and Ni is computed with the GGA + U method. It is found that this approach is considerably more accurate than standard LDA or GGA methods. The calculated potentials for LiFePO4, LiMnPO4 and LiCoPO4 agree to within 0.1 V with experimental results. The LiNiPO4 potential is predicted to be above 5 V. The potentials of the silicate materials are all found to be rather high, but LiFeSiO4 and LiCoSiO4 have negligible volume change upon Li extraction. (C) 2004 Elsevier B.V. All rights reserved.
ISSN
1388-2481
URI
http://hdl.handle.net/10371/165195
DOI
https://doi.org/10.1016/j.elecom.2004.09.007
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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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