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Issue 30, 2014
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First-principles investigations on delithiation of Li4NiTeO6

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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 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.

Graphical abstract: First-principles investigations on delithiation of Li4NiTeO6

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The article was received on 15 Apr 2014, accepted on 04 Jun 2014 and first published on 04 Jun 2014

Article type: Paper
DOI: 10.1039/C4CP01627K
Phys. Chem. Chem. Phys., 2014,16, 16145-16149

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    First-principles investigations on delithiation of Li4NiTeO6

    J. Bao, D. Wu, Q. Tang, Z. Ma and Z. Zhou, Phys. Chem. Chem. Phys., 2014, 16, 16145
    DOI: 10.1039/C4CP01627K

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