skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Pristine-state structure of lithium-ion-battery cathode material Li 1.2 Mn 0.4 Co 0.4 O 2 derived from NMR bond pathway analysis

Abstract

Layered lithium ion battery cathode materials have been extensively investigated, of which layered–layered compositesxLi 2MnO 3·(1 -x)LiMO 2(M = Mn, Co, Ni) are of particular interest, owing to their high energy density.

Authors:
 [1];  [2];  [2];  [1];  [2];  [2];  [2];  [2]
  1. Materials Science Division; Argonne National Laboratory; Argonne, USA
  2. Chemical Sciences and Engineering Division; Argonne National Laboratory; Argonne, USA
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE U.S. Department of Energy
OSTI Identifier:
1392327
DOE Contract Number:  
AC02-06CH11357
Resource Type:
Journal Article
Journal Name:
Journal of Materials Chemistry. A
Additional Journal Information:
Journal Volume: 3; Journal Issue: 21; Journal ID: ISSN 2050-7488
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
25 ENERGY STORAGE; Li-ion; NMR; battery; bond pathway; cathode; domain; first principles; layered

Citation Formats

Iddir, Hakim, Key, Baris, Dogan, Fulya, Russell, John T., Long, Brandon R., Bareño, Javier, Croy, Jason R., and Benedek, Roy. Pristine-state structure of lithium-ion-battery cathode material Li 1.2 Mn 0.4 Co 0.4 O 2 derived from NMR bond pathway analysis. United States: N. p., 2015. Web. doi:10.1039/C5TA01510C.
Iddir, Hakim, Key, Baris, Dogan, Fulya, Russell, John T., Long, Brandon R., Bareño, Javier, Croy, Jason R., & Benedek, Roy. Pristine-state structure of lithium-ion-battery cathode material Li 1.2 Mn 0.4 Co 0.4 O 2 derived from NMR bond pathway analysis. United States. doi:10.1039/C5TA01510C.
Iddir, Hakim, Key, Baris, Dogan, Fulya, Russell, John T., Long, Brandon R., Bareño, Javier, Croy, Jason R., and Benedek, Roy. Thu . "Pristine-state structure of lithium-ion-battery cathode material Li 1.2 Mn 0.4 Co 0.4 O 2 derived from NMR bond pathway analysis". United States. doi:10.1039/C5TA01510C.
@article{osti_1392327,
title = {Pristine-state structure of lithium-ion-battery cathode material Li 1.2 Mn 0.4 Co 0.4 O 2 derived from NMR bond pathway analysis},
author = {Iddir, Hakim and Key, Baris and Dogan, Fulya and Russell, John T. and Long, Brandon R. and Bareño, Javier and Croy, Jason R. and Benedek, Roy},
abstractNote = {Layered lithium ion battery cathode materials have been extensively investigated, of which layered–layered compositesxLi2MnO3·(1 -x)LiMO2(M = Mn, Co, Ni) are of particular interest, owing to their high energy density.},
doi = {10.1039/C5TA01510C},
journal = {Journal of Materials Chemistry. A},
issn = {2050-7488},
number = 21,
volume = 3,
place = {United States},
year = {2015},
month = {1}
}

Works referenced in this record:

Modified Spin‐Echo Method for Measuring Nuclear Relaxation Times
journal, August 1958

  • Meiboom, S.; Gill, D.
  • Review of Scientific Instruments, Vol. 29, Issue 8
  • DOI: 10.1063/1.1716296

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Understanding the NMR shifts in paramagnetic transition metal oxides using density functional theory calculations
journal, May 2003


Short- and Long-Range Order in the Positive Electrode Material, Li(NiMn) 0.5 O 2 :  A Joint X-ray and Neutron Diffraction, Pair Distribution Function Analysis and NMR Study
journal, May 2005

  • Bréger, Julien; Dupré, Nicolas; Chupas, Peter J.
  • Journal of the American Chemical Society, Vol. 127, Issue 20
  • DOI: 10.1021/ja050697u

Effect of Cooling Rates on Phase Separation in 0.5Li 2 MnO 3 ·0.5LiCoO 2 Electrode Materials for Li-Ion Batteries
journal, May 2014

  • Long, Brandon R.; Croy, Jason R.; Dogan, Fulya
  • Chemistry of Materials, Vol. 26, Issue 11
  • DOI: 10.1021/cm501229t

NMR Studies of Cathode Materials for Lithium-Ion Rechargeable Batteries
journal, October 2004

  • Grey, Clare P.; Dupré, Nicolas
  • Chemical Reviews, Vol. 104, Issue 10
  • DOI: 10.1021/cr020734p

Evolutions of Li 1.2 Mn 0.61 Ni 0.18 Mg 0.01 O 2 during the Initial Charge/Discharge Cycle Studied by Advanced Electron Microscopy
journal, September 2012

  • Boulineau, Adrien; Simonin, Loïc; Colin, Jean-François
  • Chemistry of Materials, Vol. 24, Issue 18
  • DOI: 10.1021/cm301140g

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


Long-Range and Local Structure in the Layered Oxide Li 1.2 Co 0.4 Mn 0.4 O 2
journal, April 2011

  • Bareño, J.; Balasubramanian, M.; Kang, S. H.
  • Chemistry of Materials, Vol. 23, Issue 8
  • DOI: 10.1021/cm200250a

Density Functional Theory-Based Bond Pathway Decompositions of Hyperfine Shifts: Equipping Solid-State NMR to Characterize Atomic Environments in Paramagnetic Materials
journal, April 2013

  • Middlemiss, Derek S.; Ilott, Andrew J.; Clément, Raphaële J.
  • Chemistry of Materials, Vol. 25, Issue 9
  • DOI: 10.1021/cm400201t

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998

  • Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.
  • Physical Review B, Vol. 57, Issue 3, p. 1505-1509
  • DOI: 10.1103/PhysRevB.57.1505

6Li MAS NMR and in situ X-ray studies of lithium nickel manganese oxides
journal, June 2003


Electrochemical and Structural Study of the Layered, “Li-Excess” Lithium-Ion Battery Electrode Material Li[Li 1/9 Ni 1/3 Mn 5/9 ]O 2
journal, July 2009

  • Jiang, Meng; Key, Baris; Meng, Ying S.
  • Chemistry of Materials, Vol. 21, Issue 13
  • DOI: 10.1021/cm900279u