Journal
CHEMISTRY OF MATERIALS
Volume 32, Issue 24, Pages 10728-10736Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.chemmater.0c04109
Keywords
-
Funding
- Umicore Specialty Oxides and Chemicals, the Assistant Secretary for Energy Efficiency and Renewable Energy, Vehicle Technologies Office, of the U.S. Department of Energy [DEAC02-05CH11231]
- NSF DMR [1720256]
Ask authors/readers for more resources
Using both computations and experiments, we demonstrate that the performance of Li-excess cation-disordered rocksalt cathodes can be improved by Mg substitution. Mg reduces the amount of Li in the compound that is strongly bound to F and thereby increases the capacity. This enables the use of fluorination as a tool to improve stability of the compounds without significant loss of capacity. Mg emerged as the most optimal substitution element from a systematic computational study aimed at identifying inactive doping elements with a strong enough bonding strength to fluorine to displace Li from the F environments. Our results also show that capacity can be traded for cycle life depending on whether Mg is substituted for Li or for the redox metal. This design strategy should be considered in fluorinated cathodes, which will facilitate the design of optimized disordered rocksalt oxyfluoride cathodes.
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