CARLIER-LARREGARAY, Dany; VAN DER VEN, A.; DELMAS, Claude; CEDER, Gerbrand

doi:10.1021/cm030002t

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CARLIER-LARREGARAY, Dany
Department of Materials Science and Engineering
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]

VAN DER VEN, A.
Department of Materials Science and Engineering

DELMAS, Claude
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]

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Chemistry of Materials. 2003, vol. 15, n° 13, p. 2651-2660

American Chemical Society

Resumen en inglés

A first-principles investigation of the phase stability in the O2-LiCoO2 system is performed to better understand the unusual layered phases obtained upon Li deintercalation (i.e., T#2 and O6). First-principles pseudopotential calculations within the local density approximation and thermodynamic models extracted from these calculations both show that two tetrahedral sites for the Li ions need to be considered in the T#2 structure for qualitative agreement with experiment to be obtained...< Leer menos

Palabras clave en inglés

Crystal structure

Phase diagram

Stability

Structural phase transition

Electric potential

Simulation and Modeling

Intercalation

Lithium cobaltate

Electrochemistry

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First-principles investigation of phase stability in the O2-LiCoO2 system

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Este ítem está publicado en

Resumen en inglés

Palabras clave en inglés

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Centros de investigación