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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)

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.

Item Type: Article
Erschienen: 2009
Creators: Laubach, Sonja and Laubach, Stefan and Schmidt, Peter C. and Gröting, Melanie and Albe, Karsten and Jaegermann, Wolfram and Wolf, Walter
Title: 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)
Language: English
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.

Journal or Publication Title: Zeitschrift für Physikalische Chemie
Volume: 223
Number: 10-11
Uncontrolled Keywords: Defect Formation Energies, Electronic Structure, Cobalt, Lithium, Nickel
Divisions: 11 Department of Materials and Earth Sciences > Material Science > Materials Modelling
11 Department of Materials and Earth Sciences > Material Science > Surface Science
Zentrale Einrichtungen
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue > A - Synthesis
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue > A - Synthesis > Subproject A3: Boundary layers and thin films of ionic conductors: Electronic structure, electrochemical potentials, defect formation and degradation mechanisms
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue > C - Modelling
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue > C - Modelling > Subproject C1: Quantum mechanical computer simulations for electron and defect structure of oxides
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres
DFG-Collaborative Research Centres (incl. Transregio)
Date Deposited: 04 Aug 2011 08:07
Official URL: http://dx.doi.org/10.1524/zpch.2009.6082
Additional Information:

SFB 595 Cooperation A3, C1

Identification Number: doi:10.1524/zpch.2009.6082
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