First-principles investigations on delithiation of Li4NiTeO6.
نویسندگان
چکیده
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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عنوان ژورنال:
- Physical chemistry chemical physics : PCCP
دوره 16 30 شماره
صفحات -
تاریخ انتشار 2014