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

Dianat A, Seriani N, Bobeth M, Cuniberti G (2013)

Publication Type: Journal article

Publication year: 2013

Journal

Journal of Materials Chemistry A Royal Society of Chemistry

Book Volume: 1

Pages Range: 9273-9280

Journal Issue: 32

DOI: 10.1039/c3ta11598d

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. © 2013 The Royal Society of Chemistry.

Involved external institutions

Technische Universität Dresden

Germany (DE) The Abdus Salam International Centre for Theoretical Physics ICTP

Italy (IT)

How to cite

APA:

Dianat, A., Seriani, N., Bobeth, M., & Cuniberti, G. (2013). Effects of Al-doping on the properties of Li-Mn-Ni-O cathode materials for Li-ion batteries: An ab initio study. Journal of Materials Chemistry A, 1(32), 9273-9280. https://dx.doi.org/10.1039/c3ta11598d

MLA:

Dianat, Arezoo, et al. "Effects of Al-doping on the properties of Li-Mn-Ni-O cathode materials for Li-ion batteries: An ab initio study." Journal of Materials Chemistry A 1.32 (2013): 9273-9280.

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