Journal
NANO ENERGY
Volume 41, Issue -, Pages 626-633Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.nanoen.2017.09.044
Keywords
MTi2(PO4)(3) (M = Li, Na); Ionic diffusion; Solid electrolyte; First-principles calculations
Categories
Funding
- State Key Laboratory of Organic-Inorganic Composites [oic-201701011]
- BUCT [buctylkxj02]
- Fundamental Research Funds for the Central Universities [ZY1720]
- Beijing Advanced Innovation Center for Soft Matter Science and Engineering
- National Natural Science Foundation of China [11234013, 11704019]
- 863 Project [2015AA034201]
- Beijing S T Project [D161100002416003]
- Youth Innovation Promotion Association [2016005]
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The electrochemical property of solid electrolyte plays a key role in stabilizing and enhancing the performance of all solid Li-ion battery, which means numerous effort is necessitated to explore and design better solid electrolytes. In this context, density functional theory calculations (DFT) were employed to investigate the electronic structures and ionic transport properties of NASICON MTi2(PO4)(3) (M = Li, Na) materials aiming to elucidate the fast-ionic conductivity mechanism. The calculation results demonstrated that during the M ion migration, the Li/ Na ions exhibit in both vacancy assisted and interstitial hopping, while the interstitial Li/Na diffusion with activation energies of 0.25 eV for Li and 0.49 eV for Na, is the kinetically favorable transport mechanism in their thermo-dynamically equilibrated configurations. However, the appearance of the interstitial M ion is strongly related to the ionic defect states and temperature, which indicates in real condition, two kinds of diffusion mechanism exhibit synergistic effect on the ion transport to realize the fast ion conducting in MTi2(PO4)(3) (M = Li, Na) materials.
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