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

49 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

UN SDGs

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

SDG 7 Affordable and Clean Energy

Keywords

Battery
Cathode
First-principles calculation
Polyanion
Potassium

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

UR - https://www.scopus.com/pages/publications/85081002598

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DO - 10.1016/j.ensm.2020.02.031

M3 - Article

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