Projects per year
Abstract
Lithium iron fluoride materials have attracted recent interest as cathode materials for lithium ion batteries. The electrochemical properties of the high energy density LixFeF6 (x = 2, 3, 4) materials have been evaluated using a combination of potential-based and DFT computational methods. Voltages of 6.1 V and 3.0 V are found for lithium intercalation from Li2FeF6 to α-Li3FeF6 and α-Li3FeF6 to Li4FeF6 respectively. The calculated density of states indicate that Li2FeF6 possesses metallic states that become strongly insulating after lithium intercalation to form α-Li3FeF6. The large energy gain associated with this metal–insulator transition is likely to contribute to the associated large voltage of 6.1 V. Molecular dynamics simulations of lithium diffusion in α-Li3FeF6 at typical battery operating temperatures indicate high lithium-ion mobility with low activation barriers. These results suggest the potential for good rate performance of lithium iron fluoride cathode materials
Original language | English |
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Pages (from-to) | 20473-20479 |
Number of pages | 7 |
Journal | Physical Chemistry Chemical Physics |
Volume | 15 |
Issue number | 47 |
Early online date | 30 Oct 2013 |
DOIs | |
Publication status | Published - 21 Dec 2013 |
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Dive into the research topics of 'LixFeF6 (x = 2, 3, 4) battery materials: Structural, electronic and lithium diffusion properties'. Together they form a unique fingerprint.Projects
- 1 Finished
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Supergen Core Renewal - E-Storage
Islam, S. (PI) & Dunn, R. (CoI)
Engineering and Physical Sciences Research Council
15/02/10 → 14/08/14
Project: Research council
Equipment
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High Performance Computing (HPC) Facility
Chapman, S. (Manager)
University of BathFacility/equipment: Facility