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Citation: YAN Hui-Jun, LI Biao, JIANG Ning, XIA Ding-Guo. First-Principles Study:the Structural Stability and Sulfur Anion Redox of Li_1-xNiO_2-yS_y[J]. Acta Physico-Chimica Sinica, ;2017, 33(9): 1781-1788. doi: 10.3866/PKU.WHXB201705041 shu

First-Principles Study:the Structural Stability and Sulfur Anion Redox of Li_1-xNiO_2-yS_y

Beijing Key Laboratory of Theory and Technology for Advanced Batteries Materials, College of Engineering, Peking University, Beijing 100871, P. R. China

Received Date: 30 March 2017
Revised Date: 20 April 2017

Fund Project: The project was supported by the New Energy Project for Electric Vehicle of National Key Research and Development Program, China (2016YFB0100200) and National Natural Science Foundation of China (51671004).

Ni-rich layered oxides are the preferred cathode materials for high-energy-density lithium-ion batteries currently used in electric vehicles. In this paper, we present a systematic first-principles evaluation of the deintercalation process in the Li_1-xNiO_2-yS_y. The partial density of states (PDOS) characters of the electrons near the Fermi level, redox behaviors, and thermal stability have been investigated within the GGA+U scheme. The results show that the introduction of sulfur alleviates the lattice distortion during charging, suppresses nickel migration, and enhances the stability of oxygen according to the contribution of sulfur anion redox to the charge compensation for the overcharged Li_1-xNiO_2-yS_y. This study provides a new insight on improving the stability of Ni-rich cathode materials by tuning of the electrochemical behaviors based on sulfur anion redox.
- Anion doping,
- Sulfur redox,
- Structural stability,
- Thermal stability,
- Transition metal migration
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First-Principles Study:the Structural Stability and Sulfur Anion Redox of Li1-xNiO2-ySy

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First-Principles Study:the Structural Stability and Sulfur Anion Redox of Li_1-xNiO_2-yS_y