Jump to main content
Jump to site search

Issue 32, 2013
Previous Article Next Article

Effects of Al-doping on the properties of Li–Mn–Ni–O cathode materials for Li-ion batteries: an ab initio study

Author affiliations

Abstract

The key properties of a successful cathode material, such as the structural stability during delithiation, the battery voltage, and the Li mobility, were investigated for Al-doped Li–Mn–Ni oxide structures, using density-functional theory and the nudged-elastic band method. The rhombohedral layered structure of LiMn0.5Ni0.5O2 with zigzag and flower arrangements of transition metal atoms as well as the monoclinic structure of Li(Li1/6Ni1/6Mn2/3)O2 were used as base structures. A stabilizing effect of Al-doping was found for all partially lithiated systems considered. The derived battery voltages at zero temperature are generally enhanced by Al-doping. The calculated activation energies for Li jumps suggest slower Li mobility. The Al-doped Li-rich monoclinic structure seems to be most promising as a cathode material because of a comparatively high battery voltage.

Graphical abstract: Effects of Al-doping on the properties of Li–Mn–Ni–O cathode materials for Li-ion batteries: an ab initio study

Back to tab navigation

Publication details

The article was received on 22 Apr 2013, accepted on 05 Jun 2013 and first published on 05 Jun 2013


Article type: Paper
DOI: 10.1039/C3TA11598D
Citation: J. Mater. Chem. A, 2013,1, 9273-9280
  •   Request permissions

    Effects of Al-doping on the properties of Li–Mn–Ni–O cathode materials for Li-ion batteries: an ab initio study

    A. Dianat, N. Seriani, M. Bobeth and G. Cuniberti, J. Mater. Chem. A, 2013, 1, 9273
    DOI: 10.1039/C3TA11598D

Search articles by author

Spotlight

Advertisements