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First-principles investigations on delithiation of Li4NiTeO6. | LitMetric

First-principles investigations on delithiation of Li4NiTeO6.

Phys Chem Chem Phys

Tianjin Key Laboratory of Metal and Molecule Based Material Chemistry, Key Laboratory of Advanced Energy Materials Chemistry (Ministry of Education), Computational Centre for Molecular Science, Institute of New Energy Material Chemistry, Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), Nankai University, Tianjin 300071, China.

Published: August 2014

AI Article Synopsis

Article Abstract

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 Ni3d and O2p. 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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Source
http://dx.doi.org/10.1039/c4cp01627kDOI Listing

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