Journal
JOURNAL OF MATERIALS CHEMISTRY A
Volume 1, Issue 32, Pages 9273-9280Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c3ta11598d
Keywords
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Funding
- European Union (ERDF)
- Free State of Saxony via TP A2 (MolFunc/MolDiag-nosik) of the Cluster of Excellence European Center for Emerging Materials and Processes Dresden (ECEMP)
- World Class University program
- Ministry of Education, Science and Technology through the National Research Foundation of Korea [R31-10100]
- German Excellence Initiative via the Cluster of Excellence EXC 1056 Center for Advancing Electronics Dresden (cfAED)
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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)O-2 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.
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