Vacancy Ordering in O3-Type Layered Metal Oxide Sodium-Ion Battery Cathodes
Author(s)
Ong, Shyue Ping; Richards, William Davidson; Ceder, Gerbrand; Toumar, Alexandra Jeanne; Dacek, Stephen Thomas
DownloadPhysRevApplied.4.064002.pdf (1.982Mb)
PUBLISHER_POLICY
Publisher Policy
Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
Terms of use
Metadata
Show full item recordAbstract
Current state-of-the-art Na-ion battery cathodes are selected from the broad chemical space of layered first-row transition-metal (TM) oxides. Unlike their lithium-ion counterparts, seven first-row layered TM oxides can intercalate Na ions reversibly. Their voltage curves indicate significant and numerous reversible phase transformations during electrochemical cycling. These transformations are not yet fully understood but arise from Na-ion vacancy ordering and metal oxide slab glide. In this study, we investigate the nature of vacancy ordering within the O3 host lattice framework. We generate predicted electrochemical voltage curves for each of the Na-ion intercalating layered TM oxides by using a high-throughput framework of density-functional-theory calculations. We determine a set of vacancy-ordered phases appearing as ground states in all Na[subscript x]MO[subscript 2] systems and investigate the energy effect of the stacking of adjacent layers.
Date issued
2015-12Department
Massachusetts Institute of Technology. Department of Materials Science and EngineeringJournal
Physical Review Applied
Publisher
American Physical Society
Citation
Toumar, Alexandra J., Shyue Ping Ong, William Davidson Richards, Stephen Dacek, and Gerbrand Ceder. “Vacancy Ordering in O 3 -Type Layered Metal Oxide Sodium-Ion Battery Cathodes.” Physical Review Applied 4, no. 6 (December 11, 2015). © 2015 American Physical Society
Version: Final published version
ISSN
2331-7019