Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 15, Issue 47, Pages 20473-20479Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c3cp53606h
Keywords
-
Funding
- German Academic Exchange Service (DAAD)
- EPSRC Supergen Energy Storage
- EPSRC [EP/H019596/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/H019596/1] Funding Source: researchfish
Ask authors/readers for more resources
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 alpha-Li3FeF6 and alpha-Li3FeF6 to Li4FeF6 respectively. The calculated density of states indicate that Li2FeF6 possesses metallic states that become strongly insulating after lithium intercalation to form alpha-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 alpha-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.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available