Evaluation of Tavorite-Structured Cathode Materials for Lithium-Ion Batteries Using High-Throughput Computing
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Evaluation of Tavorite-Structured Cathode Materials.pdf
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Author(s)
Mueller, Timothy K.
Hautier, Geoffroy
Jain, Anubhav
Ceder, Gerbrand
Date Issued
August 2011
Journal
Chemistry of Materials
Publisher
American Chemical Society (ACS)
Citation
Mueller, Tim, Geoffroy Hautier, Anubhav Jain, and Gerbrand Ceder. “Evaluation of Tavorite-Structured Cathode Materials for Lithium-Ion Batteries Using High-Throughput Computing.” Chemistry of Materials 23, no. 17 (September 13, 2011): 3854-3862.
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Author's final manuscript
Abstract
Cathode materials with structure similar to the mineral tavorite have shown promise for use in lithium-ion batteries, but this class of materials is relatively unexplored. We use high-throughput density-functional-theory calculations to evaluate tavorite-structured oxyphosphates, fluorophosphates, oxysulfates, and fluorosulfates for use as cathode materials in lithium-ion batteries. For each material we consider the insertion of both one and two lithium ions per redox-active metal, calculating average voltages and stability relative to a database of nearly 100,000 previously calculated compounds. To evaluate lithium mobility, we calculate the activation energies for lithium diffusion through the known tavorite cathode materials LiVO(PO[subscript 4]), LiV(PO[subscript 4])F, and LiFe(SO[subscript 4])F. Our calculations indicate that tavorite-structured materials are capable of very high rates of one-dimensional lithium diffusion, and several tavorite-structured materials may be capable of reversibly inserting two lithium ions per redox-active metal.
MIT Department
Massachusetts Institute of Technology. Department of Electrical Engineering and Computer Science
Massachusetts Institute of Technology. Department of Materials Science and Engineering
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DOI of Published Version
https://doi.org/10.1021/cm200753g
