Jump to ContentJump to Main Navigation
Show Summary Details
More options …

Zeitschrift für Physikalische Chemie

International journal of research in physical chemistry and chemical physics

Editor-in-Chief: Rademann, Klaus


IMPACT FACTOR 2018: 0.975
5-year IMPACT FACTOR: 1.021

CiteScore 2018: 1.20

SCImago Journal Rank (SJR) 2018: 0.327
Source Normalized Impact per Paper (SNIP) 2018: 0.391

Online
ISSN
2196-7156
See all formats and pricing
More options …
Volume 223, Issue 10-11

Issues

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)

Sonja Laubach / Stefan Laubach / P. C. Schmidt / Melanie Gröting / Karsten Albe / Wolfram Jaegermann / Walter Wolf
Published Online: 2009-12-04 | DOI: https://doi.org/10.1524/zpch.2009.6082

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.

Keywords: Defect Formation Energies; Electronic Structure; Cobalt; Lithium; Nickel

About the article

* Correspondence address: Technische Universität Darmstadt, Eduard-Zintl-Institut, Petersenstr. 20, 64287 Darmstadt, Deutschland,


Published Online: 2009-12-04

Published in Print: 2009-12-01


Citation Information: Zeitschrift für Physikalische Chemie, Volume 223, Issue 10-11, Pages 1327–1340, ISSN (Online) 2196-7156, ISSN (Print) 0942-9352, DOI: https://doi.org/10.1524/zpch.2009.6082.

Export Citation

© by Oldenbourg Wissenschaftsverlag, München, Germany.Get Permission

Citing Articles

Here you can find all Crossref-listed publications in which this article is cited. If you would like to receive automatic email messages as soon as this article is cited in other publications, simply activate the “Citation Alert” on the top of this page.

[1]
G. Cherkashinin, D. Ensling, and W. Jaegermann
Journal of Materials Chemistry A, 2014, Volume 2, Number 10, Page 3571
[2]
M. Saiful Islam and Craig A. J. Fisher
Chem. Soc. Rev., 2014, Volume 43, Number 1, Page 185

Comments (0)

Please log in or register to comment.
Log in