Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 115, Issue 5, Pages 2600-2603Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp110625a
Keywords
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Funding
- STINT
- Formas
- FUTURA
- Higher Education Commission of Pakistan
- ANR [ANR-06-NANO-053-02]
- GENCI-CCRT/CINES [2010-085106]
- Korea government (MEST) [2010-0000751]
- NRF-MEST [2010-00218]
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In this paper, we use hybrid density functional theory to calculate the electronic structure of lithium fluorosulphate (LiFeSO4F), which has been found recently to be an excellent cathode material for lithium-ion,batteries by Recham et al. (Nat. Mater. 2010, 9, 68). We calculate the average intercalation voltage of the corresponding battery, and we also analyze the electron charge distribution through Bader's analysis. Our results are in good agreement with the available experimental values. Then we studied the Li-diffusion in lithium fluorosulphate with ab initio molecular dynamics and found it to be three-dimensional.
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