Zinc Storage Performance of Oxygen-Deficient NH4V3O8: Theoretical and Experimental Study

IF 3.1 4区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Inorganics Pub Date : 2024-04-08 DOI:10.3390/inorganics12040107

He Lin, Xuanxuan Cai, Yu Zhang

引用次数: 0

Abstract

Using density functional theory (DFT), the density of states of NH4V3O8 (NVO) was analyzed pre- and post-oxygen defect (Od) formation. The findings revealed a reduced bandgap in NVO after Od introduction, emphasizing the role of Od in enhancing conductivity of the material, thus improving its electrochemical attributes. Through the water bath method, both NVO and its oxygen-deficient counterpart, (NH4)2V10O25·8H2O (NVOd), were synthesized as potential cathode materials for aqueous zinc-ion batteries (AZIBs). Experimental outcomes resonated with DFT predictions, highlighting the beneficial role of oxygen defects in boosting electrical conductivity. Notably, the refined material displayed a remarkable capacity of 479.3 mAh g−1 at 0.1 A g−1, underscoring its promise for advanced energy storage solutions.

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缺氧 NH4V3O8 的锌储存性能：理论与实验研究

利用密度泛函理论（DFT）分析了 NH4V3O8（NVO）在氧缺陷（Od）形成前后的状态密度。研究结果表明，在引入 Od 后，NVO 的带隙减小，强调了 Od 在增强材料导电性方面的作用，从而改善了材料的电化学属性。通过水浴法，合成了 NVO 及其缺氧对应物 (NH4)2V10O25-8H2O (NVOd)，作为水性锌离子电池 (AZIB) 的潜在阴极材料。实验结果与 DFT 预测相吻合，凸显了氧缺陷在提高导电性方面的有利作用。值得注意的是，在 0.1 A g-1 的条件下，精制材料显示出 479.3 mAh g-1 的显著容量，突显了其在先进储能解决方案中的前景。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Inorganics Chemistry-Inorganic Chemistry

CiteScore

2.80

自引率

10.30%

发文量

193

审稿时长

6 weeks

期刊介绍： Inorganics is an open access journal that covers all aspects of inorganic chemistry research. Topics include but are not limited to: synthesis and characterization of inorganic compounds, complexes and materials structure and bonding in inorganic molecular and solid state compounds spectroscopic, magnetic, physical and chemical properties of inorganic compounds chemical reactivity, physical properties and applications of inorganic compounds and materials mechanisms of inorganic reactions organometallic compounds inorganic cluster chemistry heterogenous and homogeneous catalytic reactions promoted by inorganic compounds thermodynamics and kinetics of significant new and known inorganic compounds supramolecular systems and coordination polymers bio-inorganic chemistry and applications of inorganic compounds in biological systems and medicine environmental and sustainable energy applications of inorganic compounds and materials MD