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Changes in the crystal and electronic structure of LiCoO2 and LiNiO2 upon Li intercalation and de-intercalation

Laubach, Sonja and Laubach, Stefan and Schmidt, Peter C. and Ensling, David and Schmid, Stefan and Jaegermann, Wolfram and Thißen, Andreas and Nikolowski, Kristian and Ehrenberg, Helmut (2009):
Changes in the crystal and electronic structure of LiCoO2 and LiNiO2 upon Li intercalation and de-intercalation.
In: Physical Chemistry Chemical Physics, pp. 3278-3289, 11, (17), ISSN 1463-9076, [Online-Edition: http://dx.doi.org/10.1039/b901200a],
[Article]

Abstract

LixCoO2 and LixNiO2 (0.5 < x < 1) are used as prototype cathode materials in lithium ion batteries. Both systems show degradation and fatigue when used as cathode material during electrochemical cycling. In order to analyze the change of the structure and the electronic structure of LixCoO2 and LixNiO2 as a function of Li content x in detail, we have performed X-ray diffraction studies, photoelectron spectroscopy (PES) investigations and band structure calculations for a series of compounds Lix(Co,Ni)O2 (0 < x[less-than-or-eq] 1). The calculated density of states (DOS) are weighted by theoretical photoionization cross sections and compared with the DOS gained from the PES experiments. Consistently, the experimental and calculated DOS show a broadening of the Co/Ni 3d states upon lithium de-intercalation. The change of the shape of the experimental PES curves with decreasing lithium concentration can be interpreted from the calculated partial DOS as an increasing energetic overlap of the Co/Ni 3d and O 2p states and a change in the orbital overlap of Co/Ni and O wave functions.

Item Type: Article
Erschienen: 2009
Creators: Laubach, Sonja and Laubach, Stefan and Schmidt, Peter C. and Ensling, David and Schmid, Stefan and Jaegermann, Wolfram and Thißen, Andreas and Nikolowski, Kristian and Ehrenberg, Helmut
Title: Changes in the crystal and electronic structure of LiCoO2 and LiNiO2 upon Li intercalation and de-intercalation
Language: English
Abstract:

LixCoO2 and LixNiO2 (0.5 < x < 1) are used as prototype cathode materials in lithium ion batteries. Both systems show degradation and fatigue when used as cathode material during electrochemical cycling. In order to analyze the change of the structure and the electronic structure of LixCoO2 and LixNiO2 as a function of Li content x in detail, we have performed X-ray diffraction studies, photoelectron spectroscopy (PES) investigations and band structure calculations for a series of compounds Lix(Co,Ni)O2 (0 < x[less-than-or-eq] 1). The calculated density of states (DOS) are weighted by theoretical photoionization cross sections and compared with the DOS gained from the PES experiments. Consistently, the experimental and calculated DOS show a broadening of the Co/Ni 3d states upon lithium de-intercalation. The change of the shape of the experimental PES curves with decreasing lithium concentration can be interpreted from the calculated partial DOS as an increasing energetic overlap of the Co/Ni 3d and O 2p states and a change in the orbital overlap of Co/Ni and O wave functions.

Journal or Publication Title: Physical Chemistry Chemical Physics
Volume: 11
Number: 17
Divisions: 11 Department of Materials and Earth Sciences
11 Department of Materials and Earth Sciences > Material Science
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 > B - Characterisation
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue > B - Characterisation > Subproject B4: In situ investigations of the degradation of intercalation batteries and their modelling
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
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres
DFG-Collaborative Research Centres (incl. Transregio)
Date Deposited: 04 Aug 2011 08:12
Official URL: http://dx.doi.org/10.1039/b901200a
Additional Information:

SFB 595 Cooperation A3, B4, C1

Identification Number: doi:10.1039/b901200a
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