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Understanding of the Mechanism and Kinetics of the Fast Solid-State Reaction between NaF and VPO4 to Form Na3V2(PO4)2F3
Inorganic Chemistry ( IF 4.3 ) Pub Date : 2022-06-24 , DOI: 10.1021/acs.inorgchem.2c00951 Daria O Semykina 1 , Marat R Sharafutdinov 1, 2 , Nina V Kosova 1
Inorganic Chemistry ( IF 4.3 ) Pub Date : 2022-06-24 , DOI: 10.1021/acs.inorgchem.2c00951 Daria O Semykina 1 , Marat R Sharafutdinov 1, 2 , Nina V Kosova 1
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The solid-state reaction between NaF and VPO4 is widely used to produce Na3V2(PO4)2F3, a promising cathode material for sodium-ion batteries. In the present work, the mechanism and kinetics of the reaction between NaF and VPO4 were investigated, and the effect of preliminary high-energy ball milling (HEBM) was studied using in situ time-resolved synchrotron powder X-ray diffraction, in situ transmission electron microscopy, differential scanning calorimetry, etc. The reaction was attributed to a “dimensional reduction” formalism; it proceeds quickly with the unilateral diffusion of Na+ and F– ions into VPO4 particles as a limiting stage. The use of HEBM leads to the mechanism corresponding to the third-order reaction model and accelerates the interaction. The rate constant k increases from 3.5 × 10–5 to 3.4 × 10–3 s–1, and diffusion coefficient D increases from 2 × 10–14 to 4 × 10–13 cm2 s–1 when HEBM is used. The calculated apparent activation energy is ∼290 kJ mol–1. The electrochemical properties of the as-prepared Na3V2(PO4)2F3 are not inferior to the properties of the materials prepared by conventional solid-state synthesis.
中文翻译：
了解 NaF 和 VPO4 快速固态反应生成 Na3V2(PO4)2F3 的机理和动力学
NaF和VPO 4之间的固态反应被广泛用于生产Na 3 V 2 (PO 4 ) 2 F 3，这是一种很有前途的钠离子电池正极材料。在本工作中，研究了 NaF 和 VPO 4之间反应的机理和动力学，并利用原位时间分辨同步加速器粉末 X 射线衍射原位研究了初步高能球磨 (HEBM) 的效果。透射电子显微镜、差示扫描量热法等。该反应归因于“降维”形式；它随着 Na +的单向扩散而迅速进行和F-离子进入VPO 4粒子作为限制阶段。HEBM的使用导致了对应于三级反应模型的机制并加速了相互作用。使用 HEBM 时，速率常数k从 3.5 × 10 –5增加到 3.4 × 10 –3 s –1，扩散系数D从 2 × 10 –14增加到 4 × 10 –13 cm 2 s –1。计算出的表观活化能为 ∼290 kJ mol -1。制备的Na 3 V 2 (PO 4 )的电化学性能2 F 3的性能不亚于常规固相合成制备的材料。
更新日期：2022-06-24
中文翻译：
了解 NaF 和 VPO4 快速固态反应生成 Na3V2(PO4)2F3 的机理和动力学
NaF和VPO 4之间的固态反应被广泛用于生产Na 3 V 2 (PO 4 ) 2 F 3，这是一种很有前途的钠离子电池正极材料。在本工作中，研究了 NaF 和 VPO 4之间反应的机理和动力学，并利用原位时间分辨同步加速器粉末 X 射线衍射原位研究了初步高能球磨 (HEBM) 的效果。透射电子显微镜、差示扫描量热法等。该反应归因于“降维”形式；它随着 Na +的单向扩散而迅速进行和F-离子进入VPO 4粒子作为限制阶段。HEBM的使用导致了对应于三级反应模型的机制并加速了相互作用。使用 HEBM 时，速率常数k从 3.5 × 10 –5增加到 3.4 × 10 –3 s –1，扩散系数D从 2 × 10 –14增加到 4 × 10 –13 cm 2 s –1。计算出的表观活化能为 ∼290 kJ mol -1。制备的Na 3 V 2 (PO 4 )的电化学性能2 F 3的性能不亚于常规固相合成制备的材料。
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