First-principles investigations on delithiation of Li4NiTeO6

文献情報

出版日 2014-06-04

DOI 10.1039/C4CP01627K

インパクトファクター 3.676

著者

Jie Bao, Dihua Wu, Qing Tang, Zhinan Ma, Zhen Zhou

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要旨

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.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.