Journal
ENERGY & ENVIRONMENTAL SCIENCE
Volume 11, Issue 8, Pages 2159-2171Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c8ee00816g
Keywords
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Funding
- NSF Software Infrastructure for Sustained Innovation (SI2-SSI) Collaborative Research program of the National Science Foundation [OCI-1147503]
- Robert Bosch Corporation
- Umicore Specialty Oxides and Chemicals
- Office of Vehicle Technologies of the U.S. Department of Energy [DE-AC02-05CH11231, 7056411]
- Department of Energy's Office of Energy Efficiency and Renewable Energy
- National Science Foundation [ACI-1053575]
- UCSB MRSEC [NSF DMR 1720256]
- U.S. DOE [DE-AC02-06CH11357]
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The discovery of facile Li transport in disordered, Li-excess rocksalt materials has opened a vast new chemical space for the development of high energy density, low cost Li-ion cathodes. We develop a strategy for obtaining optimized compositions within this class of materials, exhibiting high capacity and energy density as well as good reversibility, by using a combination of low-valence transition metal redox and a high-valence redox active charge compensator, as well as fluorine substitution for oxygen. Furthermore, we identify a new constraint on high-performance compositions by demonstrating the necessity of excess Li capacity as a means of counteracting high-voltage tetrahedral Li formation, Li-binding by fluorine and the associated irreversibility. Specifically, we demonstrate that 10-12% of Li capacity is lost due to tetrahedral Li formation, and 0.4-0.8 Li per F dopant is made inaccessible at moderate voltages due to Li-F binding. We demonstrate the success of this strategy by realizing a series of high-performance disordered oxyfluoride cathode materials based on Mn2+/4+ and V4+/5+ redox.
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