Development of K4Fe3(PO4)2(P2O7) as a novel Fe-based cathode with high energy densities and excellent cyclability in rechargeable potassium batteries

Hyunyoung Park; Hyungsub Kim; Wonseok Ko; Jae Hyeon Jo; Yongseok Lee; Jungmin Kang; Inchul Park; Seung Taek Myung; Jongsoon Kim

doi:10.1016/j.ensm.2020.02.031

Development of K₄Fe₃(PO₄)₂(P₂O₇) as a novel Fe-based cathode with high energy densities and excellent cyclability in rechargeable potassium batteries

Hyunyoung Park, Hyungsub Kim, Wonseok Ko, Jae Hyeon Jo, Yongseok Lee, Jungmin Kang, Inchul Park, Seung Taek Myung, Jongsoon Kim

Research output: Contribution to journal › Article › peer-review

47 Scopus citations

Abstract

We introduce K₄Fe₃(PO₄)₂(P₂O₇) as a novel cathode material with superior electrochemical performance for K-ion batteries. First-principles calculation is used to predict the theoretical properties and detailed K⁺ storage mechanism of K₄Fe₃(PO₄)₂(P₂O₇), which are consistent with experimental results. K₄Fe₃(PO₄)₂(P₂O₇) exhibits a large specific discharge capacity of ~118 mAh g⁻¹, approaching the theoretical capacity, at C/20 (1C = 120 mA g⁻¹) in the voltage range of 2.1–4.1V (vs. K⁺/K), allowing ~3 mol of K⁺ de/intercalation per formula unit with a small volume change of ~4% during charge/discharge. Even at 5C, up to ~70% of its theoretical specific capacity is retained, and this outstanding power-capability is related to the low activation barrier energy for K⁺ diffusion, as verified through first-principles calculations. Furthermore, K₄Fe₃(PO₄)₂(P₂O₇) exhibits excellent cyclability with retention of ~82% of the initial capacity after 500 cycles at 5C. The above theoretical and experimental results suggest the feasibility of using K₄Fe₃(PO₄)₂(P₂O₇) as a cathode material for rechargeable potassium batteries.

Original language	English
Pages (from-to)	47-54
Number of pages	8
Journal	Energy Storage Materials
Volume	28
DOIs	https://doi.org/10.1016/j.ensm.2020.02.031
State	Published - Jun 2020
Externally published	Yes

Keywords

Battery
Cathode
First-principles calculation
Polyanion
Potassium

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

Access to Document

10.1016/j.ensm.2020.02.031

Cite this

@article{904e07ca6e6f4a4dbb3e2c27dde6f849,

title = "Development of K4Fe3(PO4)2(P2O7) as a novel Fe-based cathode with high energy densities and excellent cyclability in rechargeable potassium batteries",

abstract = "We introduce K4Fe3(PO4)2(P2O7) as a novel cathode material with superior electrochemical performance for K-ion batteries. First-principles calculation is used to predict the theoretical properties and detailed K+ storage mechanism of K4Fe3(PO4)2(P2O7), which are consistent with experimental results. K4Fe3(PO4)2(P2O7) exhibits a large specific discharge capacity of \textasciitilde{}118 mAh g−1, approaching the theoretical capacity, at C/20 (1C = 120 mA g−1) in the voltage range of 2.1–4.1V (vs. K+/K), allowing \textasciitilde{}3 mol of K+ de/intercalation per formula unit with a small volume change of \textasciitilde{}4\% during charge/discharge. Even at 5C, up to \textasciitilde{}70\% of its theoretical specific capacity is retained, and this outstanding power-capability is related to the low activation barrier energy for K+ diffusion, as verified through first-principles calculations. Furthermore, K4Fe3(PO4)2(P2O7) exhibits excellent cyclability with retention of \textasciitilde{}82\% of the initial capacity after 500 cycles at 5C. The above theoretical and experimental results suggest the feasibility of using K4Fe3(PO4)2(P2O7) as a cathode material for rechargeable potassium batteries.",

keywords = "Battery, Cathode, First-principles calculation, Polyanion, Potassium",

author = "Hyunyoung Park and Hyungsub Kim and Wonseok Ko and Jo, \{Jae Hyeon\} and Yongseok Lee and Jungmin Kang and Inchul Park and Myung, \{Seung Taek\} and Jongsoon Kim",

note = "Publisher Copyright: {\textcopyright} 2020 Elsevier B.V.",

year = "2020",

month = jun,

doi = "10.1016/j.ensm.2020.02.031",

language = "English",

volume = "28",

pages = "47--54",

journal = "Energy Storage Materials",

issn = "2405-8297",

publisher = "Elsevier B.V.",

}

TY - JOUR

T1 - Development of K4Fe3(PO4)2(P2O7) as a novel Fe-based cathode with high energy densities and excellent cyclability in rechargeable potassium batteries

AU - Park, Hyunyoung

AU - Kim, Hyungsub

AU - Ko, Wonseok

AU - Jo, Jae Hyeon

AU - Lee, Yongseok

AU - Kang, Jungmin

AU - Park, Inchul

AU - Myung, Seung Taek

AU - Kim, Jongsoon

PY - 2020/6

Y1 - 2020/6

N2 - We introduce K4Fe3(PO4)2(P2O7) as a novel cathode material with superior electrochemical performance for K-ion batteries. First-principles calculation is used to predict the theoretical properties and detailed K+ storage mechanism of K4Fe3(PO4)2(P2O7), which are consistent with experimental results. K4Fe3(PO4)2(P2O7) exhibits a large specific discharge capacity of ~118 mAh g−1, approaching the theoretical capacity, at C/20 (1C = 120 mA g−1) in the voltage range of 2.1–4.1V (vs. K+/K), allowing ~3 mol of K+ de/intercalation per formula unit with a small volume change of ~4% during charge/discharge. Even at 5C, up to ~70% of its theoretical specific capacity is retained, and this outstanding power-capability is related to the low activation barrier energy for K+ diffusion, as verified through first-principles calculations. Furthermore, K4Fe3(PO4)2(P2O7) exhibits excellent cyclability with retention of ~82% of the initial capacity after 500 cycles at 5C. The above theoretical and experimental results suggest the feasibility of using K4Fe3(PO4)2(P2O7) as a cathode material for rechargeable potassium batteries.

AB - We introduce K4Fe3(PO4)2(P2O7) as a novel cathode material with superior electrochemical performance for K-ion batteries. First-principles calculation is used to predict the theoretical properties and detailed K+ storage mechanism of K4Fe3(PO4)2(P2O7), which are consistent with experimental results. K4Fe3(PO4)2(P2O7) exhibits a large specific discharge capacity of ~118 mAh g−1, approaching the theoretical capacity, at C/20 (1C = 120 mA g−1) in the voltage range of 2.1–4.1V (vs. K+/K), allowing ~3 mol of K+ de/intercalation per formula unit with a small volume change of ~4% during charge/discharge. Even at 5C, up to ~70% of its theoretical specific capacity is retained, and this outstanding power-capability is related to the low activation barrier energy for K+ diffusion, as verified through first-principles calculations. Furthermore, K4Fe3(PO4)2(P2O7) exhibits excellent cyclability with retention of ~82% of the initial capacity after 500 cycles at 5C. The above theoretical and experimental results suggest the feasibility of using K4Fe3(PO4)2(P2O7) as a cathode material for rechargeable potassium batteries.

KW - Battery

KW - Cathode

KW - First-principles calculation

KW - Polyanion

KW - Potassium

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