Issue 32, 2013

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

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

Article information

Article type
Paper
Submitted
22 Apr 2013
Accepted
05 Jun 2013
First published
05 Jun 2013

J. Mater. Chem. A, 2013,1, 9273-9280

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

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