Rational modulation of fluorophosphate cathode by anionic groups to reduce the polarization behavior for fast-charging sodium-ion batteries

IF 13.1 1区化学 Q1 Energy

Journal of Energy Chemistry Pub Date : 2024-09-11 DOI:10.1016/j.jechem.2024.08.064

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Abstract

Na₃V₂(PO₄)₂O₂F (VP) is recognized as a promising cathode material for sodium-ion batteries due to its stable structural framework and high specific capacity. Density functional theory (DFT) and finite element simulations show that incorporating SO₄²⁻ into VP decreases its band gap, lowers the migration energy barrier, and ensures a uniform Na⁺ concentration gradient and stress distribution during charge and discharge cycles. Consequently, the average Na⁺ diffusion coefficient of Na₃V₂(PO₄)_1.95(SO₄)_0.05O₂F (VPS-1) is roughly double that of VP, leading to enhanced rate capability (80 C, 75.5 mAh g⁻¹) and cycling stability (111.0 mAh g⁻¹ capacity after 1000 cycles at 10 C current density) for VPS-1. VPS-1 exhibits outstanding fast-charging capabilities, achieving an 80% state of charge in just 8.1 min. The assembled VPS-1//SbSn/NPC full cell demonstrated stable cycling over 200 cycles at a high 5 C current, maintaining an average coulombic efficiency of 95.35%.

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用阴离子基团合理调节氟磷酸盐阴极以减少钠离子电池快速充电时的极化行为

Na3V2(PO4)2O2F（VP）因其稳定的结构框架和高比容量而被认为是一种很有前途的钠离子电池阴极材料。密度泛函理论（DFT）和有限元模拟表明，在 VP 中加入 SO42- 会减小其带隙，降低迁移能垒，并确保充放电循环过程中 Na+ 浓度梯度和应力分布均匀。因此，Na3V2(PO4)1.95(SO4)0.05O2F（VPS-1）的平均 Na+ 扩散系数大约是 VP 的两倍，从而提高了 VPS-1 的速率能力（80 C、75.5 mAh g-1）和循环稳定性（10 C 电流密度下 1000 次循环后容量为 111.0 mAh g-1）。VPS-1 具有出色的快速充电能力，仅需 8.1 分钟即可达到 80% 的充电状态。组装后的 VPS-1//SbSn/NPC 全电池在 5 C 大电流下稳定循环 200 次，平均库仑效率保持在 95.35%。

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来源期刊

Journal of Energy Chemistry CHEMISTRY, APPLIED-CHEMISTRY, PHYSICAL

CiteScore

19.10

自引率

8.40%

发文量

3631

审稿时长

15 days

期刊介绍： The Journal of Energy Chemistry, the official publication of Science Press and the Dalian Institute of Chemical Physics, Chinese Academy of Sciences, serves as a platform for reporting creative research and innovative applications in energy chemistry. It mainly reports on creative researches and innovative applications of chemical conversions of fossil energy, carbon dioxide, electrochemical energy and hydrogen energy, as well as the conversions of biomass and solar energy related with chemical issues to promote academic exchanges in the field of energy chemistry and to accelerate the exploration, research and development of energy science and technologies. This journal focuses on original research papers covering various topics within energy chemistry worldwide, including: Optimized utilization of fossil energy Hydrogen energy Conversion and storage of electrochemical energy Capture, storage, and chemical conversion of carbon dioxide Materials and nanotechnologies for energy conversion and storage Chemistry in biomass conversion Chemistry in the utilization of solar energy