A combined first principles and experimental study on Al-doped Na3V2(PO4)2F3 cathode for rechargeable Na batteries

Shu Han Zhuang; Chun Chuen Yang; Mingtao Zheng; Subadevi Rengapillai; Sivakumar Marimuthu; Yu Shen Chiang; Bor Kae Chang; Chia Hung Huang; Wei Ren Liu

doi:10.1016/j.surfcoat.2022.128184

A combined first principles and experimental study on Al-doped Na₃V₂(PO₄)₂F₃ cathode for rechargeable Na batteries

Shu Han Zhuang, Chun Chuen Yang, Mingtao Zheng, Subadevi Rengapillai, Sivakumar Marimuthu, Yu Shen Chiang, Bor Kae Chang, Chia Hung Huang, Wei Ren Liu

研究成果: 雜誌貢獻 › 期刊論文 › 同行評審

39 引文斯高帕斯（Scopus）

摘要

Aluminum-doped Na₃V_2-xAl_x(PO₄)₂F₃ cathode materials were successfully synthesized using a sol-gel method for sodium ion batteries. Rietveld refinement results for pristine Na₃V₂(PO₄)₂F₃ and Na₃V_1.93Al_0.07(PO₄)₂F₃ confirmed that no phase change occurred after Al doping. Composition-optimized Na₃V_1.93Al_0.07(PO₄)₂F₃ delivered the highest discharge capacity (121.3 mAh g⁻¹ at 0.1C) and retained 75% capacity after 400 cycles at 5C. Rate capability testing indicates that Na₃V_1.93Al_0.07(PO₄)₂F₃ exhibits rates as high as 57 mAh g⁻¹ at 10C, which was much higher (150%) than that of pristine Na₃V₂(PO₄)₂F₃ (38 mAh g⁻¹). Electrochemical impedance spectroscopy results showed that the diffusion coefficients of sodium ions could be enhanced from 3.8 × 10⁻¹⁴ cm²/s to 4.14 × 10⁻¹⁴ cm²/s after Al doping. Theoretical calculations on Na₃V₂(PO₄)₂F₃ and doped material were also compared by first principle calculations in terms of bang gaps and density of states. The findings indicate that optimal Al doping makes NVPF as a promising cathode material for sodium-ion batteries.

原文	???core.languages.en_GB???
文章編號	128184
期刊	Surface and Coatings Technology
卷	434
DOIs	https://doi.org/10.1016/j.surfcoat.2022.128184
出版狀態	已出版 - 25 3月 2022

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10.1016/j.surfcoat.2022.128184

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title = "A combined first principles and experimental study on Al-doped Na3V2(PO4)2F3 cathode for rechargeable Na batteries",

abstract = "Aluminum-doped Na3V2-xAlx(PO4)2F3 cathode materials were successfully synthesized using a sol-gel method for sodium ion batteries. Rietveld refinement results for pristine Na3V2(PO4)2F3 and Na3V1.93Al0.07(PO4)2F3 confirmed that no phase change occurred after Al doping. Composition-optimized Na3V1.93Al0.07(PO4)2F3 delivered the highest discharge capacity (121.3 mAh g−1 at 0.1C) and retained 75% capacity after 400 cycles at 5C. Rate capability testing indicates that Na3V1.93Al0.07(PO4)2F3 exhibits rates as high as 57 mAh g−1 at 10C, which was much higher (150%) than that of pristine Na3V2(PO4)2F3 (38 mAh g−1). Electrochemical impedance spectroscopy results showed that the diffusion coefficients of sodium ions could be enhanced from 3.8 × 10−14 cm2/s to 4.14 × 10−14 cm2/s after Al doping. Theoretical calculations on Na3V2(PO4)2F3 and doped material were also compared by first principle calculations in terms of bang gaps and density of states. The findings indicate that optimal Al doping makes NVPF as a promising cathode material for sodium-ion batteries.",

keywords = "Aluminum, Cathode, Doping, NaV(PO)F, Sodium ion batteries, Theoretical calculations",

author = "Zhuang, {Shu Han} and Yang, {Chun Chuen} and Mingtao Zheng and Subadevi Rengapillai and Sivakumar Marimuthu and Chiang, {Yu Shen} and Chang, {Bor Kae} and Huang, {Chia Hung} and Liu, {Wei Ren}",

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T1 - A combined first principles and experimental study on Al-doped Na3V2(PO4)2F3 cathode for rechargeable Na batteries

AU - Zhuang, Shu Han

AU - Yang, Chun Chuen

AU - Zheng, Mingtao

AU - Rengapillai, Subadevi

AU - Marimuthu, Sivakumar

AU - Chiang, Yu Shen

AU - Chang, Bor Kae

AU - Huang, Chia Hung

AU - Liu, Wei Ren

PY - 2022/3/25

Y1 - 2022/3/25

N2 - Aluminum-doped Na3V2-xAlx(PO4)2F3 cathode materials were successfully synthesized using a sol-gel method for sodium ion batteries. Rietveld refinement results for pristine Na3V2(PO4)2F3 and Na3V1.93Al0.07(PO4)2F3 confirmed that no phase change occurred after Al doping. Composition-optimized Na3V1.93Al0.07(PO4)2F3 delivered the highest discharge capacity (121.3 mAh g−1 at 0.1C) and retained 75% capacity after 400 cycles at 5C. Rate capability testing indicates that Na3V1.93Al0.07(PO4)2F3 exhibits rates as high as 57 mAh g−1 at 10C, which was much higher (150%) than that of pristine Na3V2(PO4)2F3 (38 mAh g−1). Electrochemical impedance spectroscopy results showed that the diffusion coefficients of sodium ions could be enhanced from 3.8 × 10−14 cm2/s to 4.14 × 10−14 cm2/s after Al doping. Theoretical calculations on Na3V2(PO4)2F3 and doped material were also compared by first principle calculations in terms of bang gaps and density of states. The findings indicate that optimal Al doping makes NVPF as a promising cathode material for sodium-ion batteries.

AB - Aluminum-doped Na3V2-xAlx(PO4)2F3 cathode materials were successfully synthesized using a sol-gel method for sodium ion batteries. Rietveld refinement results for pristine Na3V2(PO4)2F3 and Na3V1.93Al0.07(PO4)2F3 confirmed that no phase change occurred after Al doping. Composition-optimized Na3V1.93Al0.07(PO4)2F3 delivered the highest discharge capacity (121.3 mAh g−1 at 0.1C) and retained 75% capacity after 400 cycles at 5C. Rate capability testing indicates that Na3V1.93Al0.07(PO4)2F3 exhibits rates as high as 57 mAh g−1 at 10C, which was much higher (150%) than that of pristine Na3V2(PO4)2F3 (38 mAh g−1). Electrochemical impedance spectroscopy results showed that the diffusion coefficients of sodium ions could be enhanced from 3.8 × 10−14 cm2/s to 4.14 × 10−14 cm2/s after Al doping. Theoretical calculations on Na3V2(PO4)2F3 and doped material were also compared by first principle calculations in terms of bang gaps and density of states. The findings indicate that optimal Al doping makes NVPF as a promising cathode material for sodium-ion batteries.

KW - Aluminum

KW - Cathode

KW - Doping

KW - NaV(PO)F

KW - Sodium ion batteries

KW - Theoretical calculations

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DO - 10.1016/j.surfcoat.2022.128184

M3 - 期刊論文

AN - SCOPUS:85124412919

SN - 0257-8972

VL - 434

JO - Surface and Coatings Technology

JF - Surface and Coatings Technology

M1 - 128184

ER -

A combined first principles and experimental study on Al-doped Na3V2(PO4)2F3 cathode for rechargeable Na batteries

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A combined first principles and experimental study on Al-doped Na₃V₂(PO₄)₂F₃ cathode for rechargeable Na batteries