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Density-Functional Theoretical Study on the Intercalation Properties of Layered LiMO2 (M = Zr, Nb, Rh, Mo, and Ru)

Published online by Cambridge University Press:  01 February 2011

S. P. Singh ,
M. Tomar ,
Yasuyuki Ishikawa ,
S. B. Majumder  and
R. S. Katiyar
S. P. Singh
Affiliation:
Department of Physics, University of Puerto Rico, Mayagüez, PR - 00681–9016.
M. Tomar
Affiliation:
Department of Physics, University of Puerto Rico, Mayagüez, PR - 00681–9016.
Yasuyuki Ishikawa
Affiliation:
Department of Chemistry, University of Puerto Rico, San Juan, PR – 00931–3346
S. B. Majumder
Affiliation:
Department of Physics, University of Puerto Rico, San Juan, PR - PR – 00931–3343
R. S. Katiyar
Affiliation:
Department of Physics, University of Puerto Rico, San Juan, PR - PR – 00931–3343
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Abstract

Average Li intercalation potentials were calculated for lithium-4d-transition-metal-oxides. The effect on the intercalation voltage of metal substitution was systematically studied by altering the 4d transitional metals M (M= Mo, Nb, Rh, Zr, Ru) in LiMO2 in the α-NaFeO2 structure. Lattice parameters in the layered α-NaFeO2 structure computed in the GGA approximation are in reasonable agreement with experiment. The intercalation potentials and relative formation energies of the fully lithiated LiNi1/3Mn1/3Mo1/3O2, fully delithiated Ni1/3Mn1/3Mo1/3O2 and the intermediate phases, Li1/3Ni1/3Mn1/3Mo1/3O2 and Li2/3Ni1/3Mn1/3Mo1/3O2, were computed by employing a generalized alloy theory. A minute substitution of cationic Mo in LiNiMnO2 was experimentally investigated to examine the effect of the Mo substitution on the electrochemical properties.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 835: Symposium K – Solid-State Ionics , 2004 , K6.3
Copyright
Copyright © Materials Research Society 2005

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References

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