Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 16, Issue 30, Pages 16145-16149Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c4cp01627k
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Funding
- MOE Innovation Team in China [IRT13022]
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Through first-principles computations, we investigated Li4NiTeO6, which is a new layered Ni-based cathode material for Li ion batteries, by focusing on the sequence of Li removal when it is charged. According to our computations, Li4NiTeO6 exhibits satisfactory structural stability with a volume change of 7.2% and electrical conductivity similar to Li2MnO3. We also examined the electronic configuration of this cathode material during its electrochemical progress and found a weak hybridization of Ni-3d and O-2p. Moreover, by analyzing the Bader charges of different elements, we confirmed that O and Ni are exclusively responsible for electron loss and gain. In addition, O evolution reactions occur when half of Li+ ions are extracted. Finally, we investigated Li+ migration paths and concluded that migration barriers depend on the charge distribution around migration paths.
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