Evaluation of Tavorite-Structured Cathode Materials for Lithium-Ion Batteries Using High-Throughput Computing
Author(s)Mueller, Timothy K.; Hautier, Geoffroy; Jain, Anubhav; Ceder, Gerbrand
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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.
DepartmentMassachusetts Institute of Technology. Department of Electrical Engineering and Computer Science; Massachusetts Institute of Technology. Department of Materials Science and Engineering
Chemistry of Materials
American Chemical Society (ACS)
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.
Author's final manuscript