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Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughput ab Initio Calculations

Hautier, Geoffroy, Jain, Anubhav, Ong, Shyue Ping, Kang, Byoungwoo, Moore, Charles, Doe, Robert, Ceder, Gerbrand·2011·Chemistry of Materials
DOI 10.1021/cm200949v
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Abstract

Phosphate materials are being extensively studied as lithium-ion battery electrodes. In this work, we present a high-throughput ab initio analysis of phosphates as cathode materials. Capacity, voltage, specific energy, energy density, and thermal stability are evaluated computationally on thousands of compounds. The limits in terms of gravimetric and volumetric capacity inherent to the phosphate chemistry are determined. Voltage ranges for all redox couples in phosphates are provided, and the structural factors influencing the voltages are analyzed. We reinvestigate whether phosphate materials are inherently safe and find that, for the same oxidation state, oxygen release happens thermodynamically at lower temperature for phosphates than for oxides. These findings are used to recommend specific chemistries within the phosphate class and to show the intrinsic limits of certain materials of current interest (e.g., LiCoPO 4 and LiNiPO 4 ).

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Metadata

Authors
Hautier, G., Jain, A., Ong, S. P., Kang, B., Moore, C., Doe, R., & Ceder, G.
Venue
Chemistry of Materials
Publisher
American Chemical Society (ACS)
Published
2011-07-13
Volume
23
Issue
15
Pages
3495-3508
ISSN
  • 0897-4756 (ISSN-L)
  • 1520-5002
DOI
10.1021/cm200949v
OpenAlex
W2032705911
Cited by
440
References
3
FWCI
22.51
Type
journal article
Language
en
Open access
closed

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Hautier, G., Jain, A., Ong, S. P., Kang, B., Moore, C., Doe, R., & Ceder, G. (2011). Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughput ab Initio Calculations. Chemistry of Materials. https://doi.org/10.1021/cm200949v

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