A Computational Investigation of Li(subscript 9)M(subscript 3)(P(subscript 2)O(subscript 7))(subscript 3)(PO(subscript 4))(subscript 2) (M = V, Mo) as Cathodes for Li Ion Batteries
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Ceder_A computational investigation.pdf
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Checksum (MD5)
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Author(s)
Jain, Anubhav
Hautier, Geoffroy
Kang, Byoungwoo
Lee, Jinhyuk
Chen, Hailong
Ceder, Gerbrand
Moore, Charles Jacob
Twu, Nancy H.
Date Issued
March 2012
Journal
Journal of The Electrochemical Society
Publisher
Electrochemical Society
Citation
Jain, Anubhav, Geoffroy Hautier, Charles Moore, Byoungwoo Kang, Jinhyuk Lee, Hailong Chen, Nancy Twu, and Gerbrand Ceder. A Computational Investigation of Li(subscript 9)M(subscript 3)(P(subscript 2)O(subscript 7))(subscript 3)(PO(subscript 4))(subscript 2) (M = V, Mo) as Cathodes for Li Ion Batteries. Journal of The Electrochemical Society 159, no. 5 (2012): A622. ©2012 ECS - The Electrochemical Society
Version
Final published version
Abstract
Cathodes with high energy density and safety are sought to improve the performance of Li ion batteries for electric vehicle and consumer electronics applications. In this study, we examine the properties of the potential new cathodes Li(subscript 9)M(subscript 3)(P(subscript 2)O(subscript 7))(subscript 3)(PO(subscript 4))(subscript 2) for M = V, Mo with density functional theory calculations. These compounds emerged as potentially interesting cathodes from a high-throughput computational search. In this work, we investigate computationally the voltage, volume change, stability, safety, and diffusivity of Li(subscript x)V(subscript 3)(P(subscript 2)O(subscript 7))(subscript 3)(PO(subscript 4))(subscript 2) and find that extracting the final Li in this material will be difficult due to voltage and safety concerns. We suggest the yet-unreported class of compounds Li(subscript x)V(subscript 3)−(subscript 3y)M(subscript o3y)(P(subscript 2)O(subscript 7))(subscript 3)(PO(subscript 4))(subscript 2) as a potential improvement over the pure V compound. In particular, our computations indicate that y = 2/3 deserves further computational and experimental attention.
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/10.1149/2.080205jes
