Laubach, Sonja and Laubach, Stefan and Schmidt, Peter C. and Gröting, Melanie and Albe, Karsten and Jaegermann, Wolfram and Wolf, Walter (2009):
Structure, Electronic Structure and Defect Formation Energies of LixCo1-yNiyO2 as a Function of x (0<x<1) and y (y = 0, 0.5, 1).
In: Zeitschrift für Physikalische Chemie, pp. 1327-1340, 223, (10-11), ISSN 0942-9352,
[Online-Edition: http://dx.doi.org/10.1524/zpch.2009.6082],
[Article]

Abstract

LixCoO2 and LixNiO2 (0.5<x<1) are prototype cathode materials in lithium ion batteries.Both systems show degradation and fatigue during electrochemical cycling. We have performed band structure calculations based on density-functional theory for a series of compounds Lix(Co,Ni)O2 (0<x<1). The distribution of the transition metals (TM) cobalt and nickel on TM sites as well as the electronic structure of these compounds is investigated with focus on the change of oxidation states of cobalt, nickel and oxygen during lithium de-intercalation. We also study the total energy as a function of the lithium content x, including the vibrational energy Ev and the formation energy of lithium vacancies E(VLi). It is found that Ev is small compared to E(VLi) and that E(VLi) is increasing with increasing x for all systems.

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