Design principles for aqueous Na-ion battery cathodes

Xingyu Guo; Zhenbin Wang; Zhi Deng; Bo Wang; Xi Chen; Shyue Ping Ong

doi:10.1021/acs.chemmater.0c01582

Design principles for aqueous Na-ion battery cathodes

Xingyu Guo, Zhenbin Wang, Zhi Deng, Bo Wang, Xi Chen, Shyue Ping Ong^*

^*Corresponding author for this work

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

40 Citations (Scopus)

Abstract

Here, we develop design rules for aqueous sodium-ion battery cathodes through a comprehensive density functional theory study of the working potential and aqueous stability of known cathode materials. These design rules were applied in a high-throughput screening of Na-ion battery cathode materials for application in aqueous electrolytes. Five promising cathode materials, NASICON-Na₃Fe₂(PO₄)₃, Na₂FePO₄F, Na₃FeCO₃PO₄, alluadite-Na₂Fe₃(PO₄)₃, and Na₃MnCO₃PO₄, were identified as hitherto-unexplored aqueous sodium-ion battery cathodes, with high voltage, good capacity, high stability in aqueous environments, and facile Na-ion migration. These findings pave the way for practical cathode development for large-scale energy-storage systems based on aqueous Na-ion battery chemistry. © 2020 American Chemical Society.

Original language	English
Pages (from-to)	6875-6885
Journal	Chemistry of Materials
Volume	32
Issue number	16
Online published	27 Jul 2020
DOIs	https://doi.org/10.1021/acs.chemmater.0c01582
Publication status	Published - 25 Aug 2020
Externally published	Yes

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title = "Design principles for aqueous Na-ion battery cathodes",

abstract = "Here, we develop design rules for aqueous sodium-ion battery cathodes through a comprehensive density functional theory study of the working potential and aqueous stability of known cathode materials. These design rules were applied in a high-throughput screening of Na-ion battery cathode materials for application in aqueous electrolytes. Five promising cathode materials, NASICON-Na3Fe2(PO4)3, Na2FePO4F, Na3FeCO3PO4, alluadite-Na2Fe3(PO4)3, and Na3MnCO3PO4, were identified as hitherto-unexplored aqueous sodium-ion battery cathodes, with high voltage, good capacity, high stability in aqueous environments, and facile Na-ion migration. These findings pave the way for practical cathode development for large-scale energy-storage systems based on aqueous Na-ion battery chemistry. {\textcopyright} 2020 American Chemical Society.",

author = "Xingyu Guo and Zhenbin Wang and Zhi Deng and Bo Wang and Xi Chen and Ong, {Shyue Ping}",

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doi = "10.1021/acs.chemmater.0c01582",

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TY - JOUR

T1 - Design principles for aqueous Na-ion battery cathodes

AU - Guo, Xingyu

AU - Wang, Zhenbin

AU - Deng, Zhi

AU - Wang, Bo

AU - Chen, Xi

AU - Ong, Shyue Ping

PY - 2020/8/25

Y1 - 2020/8/25

N2 - Here, we develop design rules for aqueous sodium-ion battery cathodes through a comprehensive density functional theory study of the working potential and aqueous stability of known cathode materials. These design rules were applied in a high-throughput screening of Na-ion battery cathode materials for application in aqueous electrolytes. Five promising cathode materials, NASICON-Na3Fe2(PO4)3, Na2FePO4F, Na3FeCO3PO4, alluadite-Na2Fe3(PO4)3, and Na3MnCO3PO4, were identified as hitherto-unexplored aqueous sodium-ion battery cathodes, with high voltage, good capacity, high stability in aqueous environments, and facile Na-ion migration. These findings pave the way for practical cathode development for large-scale energy-storage systems based on aqueous Na-ion battery chemistry. © 2020 American Chemical Society.

AB - Here, we develop design rules for aqueous sodium-ion battery cathodes through a comprehensive density functional theory study of the working potential and aqueous stability of known cathode materials. These design rules were applied in a high-throughput screening of Na-ion battery cathode materials for application in aqueous electrolytes. Five promising cathode materials, NASICON-Na3Fe2(PO4)3, Na2FePO4F, Na3FeCO3PO4, alluadite-Na2Fe3(PO4)3, and Na3MnCO3PO4, were identified as hitherto-unexplored aqueous sodium-ion battery cathodes, with high voltage, good capacity, high stability in aqueous environments, and facile Na-ion migration. These findings pave the way for practical cathode development for large-scale energy-storage systems based on aqueous Na-ion battery chemistry. © 2020 American Chemical Society.

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U2 - 10.1021/acs.chemmater.0c01582

DO - 10.1021/acs.chemmater.0c01582

M3 - RGC 21 - Publication in refereed journal

SN - 0897-4756

VL - 32

SP - 6875

EP - 6885

JO - Chemistry of Materials

JF - Chemistry of Materials

IS - 16

ER -

Design principles for aqueous Na-ion battery cathodes

Abstract

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