Synthesis, characterization, and evaluation of improved electrochemical performance of vanadium and zinc co-doped Ni-rich oxide cathode materials: experimental and first-principles study

IF 2.4 4区 化学 Q3 CHEMISTRY, PHYSICAL
Ionics Pub Date : 2024-07-22 DOI:10.1007/s11581-024-05719-7
Ahmad Usman, G. Murtaza, Ahmad Ayyaz, Tahani I. Al-Muhimeed, Ghulam Farid
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Abstract

Ni-rich transition metal-based oxide materials have excellent electrochemical properties that make their specific discharge capacity and voltages suitable as cathodes in Li-ion batteries. The current investigation uses solid-state synthesis to create a variety of Ni-rich metal oxide cathode materials, including vanadium (V) and zinc (Zn) co-doped LiNiO2. XRD analysis demonstrates that the synthesized materials exhibit a stable hexagonal structure with an R3m space group. Scanning electron micrographs (SEM) reveal the production of well-shaped particles with different doping concentrations, while energy-dispersive spectroscopy (EDS) mapping validates the presence of Ni, V, Zn, and O with the appropriate compositions. Selected area electron diffraction (SEAD) and transmission electron microscopy (TEM) confirm that the synthesized polycrystalline LiNi0.80Zn0.06V0.14O2 cathode material has crystals organized in a hexagonal phase. Structural properties are also calculated by density functional theory (DFT) using Wien2K code. The spin-polarised electronic band structures and density of states (DOS) are calculated for all given compounds showing the ferromagnetic nature. The theoretical discharge capacity and intercalation voltages are determined by adding up the total energies of the optimized compounds. It claimed that LiNi0.52Zn0.16V0.32 O2 has a discharge capacity of 48–246 mAhg−1 with an intercalation voltage of 5.77–3.35 V, proving significant improvement in the redox properties. Theoretical calculations and experimental results both examined Ni-rich co-doped V and Zn transition metal oxides as potential materials for the fabrication of coin cells in future batteries.

Abstract Image

Abstract Image

钒锌共掺富镍氧化物阴极材料的合成、表征和电化学性能改进评估:实验和第一原理研究
富含镍的过渡金属基氧化物材料具有优异的电化学特性,因此其特定放电容量和电压适合用作锂离子电池的阴极。目前的研究采用固态合成法制备了多种富镍金属氧化物阴极材料,包括钒(V)和锌(Zn)共掺杂的 LiNiO2。XRD 分析表明,合成材料呈现出稳定的六边形结构,空间群为 R3m。扫描电子显微镜(SEM)显示,在不同的掺杂浓度下生成了形状良好的颗粒,而能量色散光谱(EDS)图则验证了适当成分的镍、钒、锌和氧的存在。选区电子衍射(SEAD)和透射电子显微镜(TEM)证实,合成的多晶锂镍0.80Zn0.06V0.14O2阴极材料的晶体呈六方相组织。此外,还利用 Wien2K 代码通过密度泛函理论(DFT)计算了结构特性。计算得出的所有化合物的自旋极化电子能带结构和状态密度(DOS)均显示出铁磁性。通过将优化化合物的总能量相加,确定了理论放电容量和插层电压。结果表明,LiNi0.52Zn0.16V0.32 O2 的放电容量为 48-246 mAhg-1,插层电压为 5.77-3.35 V,证明其氧化还原特性得到了显著改善。理论计算和实验结果都检验了富镍共掺杂 V 和 Zn 过渡金属氧化物作为未来制造纽扣电池潜在材料的可能性。
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
Ionics
Ionics 化学-电化学
CiteScore
5.30
自引率
7.10%
发文量
427
审稿时长
2.2 months
期刊介绍: Ionics is publishing original results in the fields of science and technology of ionic motion. This includes theoretical, experimental and practical work on electrolytes, electrode, ionic/electronic interfaces, ionic transport aspects of corrosion, galvanic cells, e.g. for thermodynamic and kinetic studies, batteries, fuel cells, sensors and electrochromics. Fast solid ionic conductors are presently providing new opportunities in view of several advantages, in addition to conventional liquid electrolytes.
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