Vacancy Ordering in O3-Type Layered Metal Oxide Sodium-Ion Battery Cathodes
Name
PhysRevApplied.4.064002.pdf
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1.98 MB
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Author(s)
Ong, Shyue Ping
Richards, William Davidson
Ceder, Gerbrand
Toumar, Alexandra Jeanne
Dacek, Stephen Thomas
Date Issued
December 2015
Journal
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
Abstract
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.
MIT Department
Massachusetts Institute of Technology. Department of Materials Science and Engineering
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DOI of Published Version
https://doi.org/10.1103/PhysRevApplied.4.064002
