Remarkable Li/K storage in cyclic[3]anthracene: Ultrahigh capacity and structural reversibility

IF 2.4 3区 化学 Q4 CHEMISTRY, PHYSICAL
Ghadah M. Al-Senani , Nahed H. Teleb , Mahmoud A.S. Sakr , Salhah D. Al-Qahtani , Omar H. Abd-Elkader , Hazem Abdelsalam , Qinfang Zhang
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Abstract

The development of high-performance anode materials is crucial for advancing next-generation ion batteries. Here, we demonstrate cyclic[3]anthracene (C[3]A) as a high-performance anode material for Li/K-ion batteries through DFT calculations. Our results demonstrate that C[3]A exhibits exceptional structural stability, strong Li/K adsorption (binding energies up to −1.52 eV for Li and − 1.42 eV for K), and significant charge transfer. The material achieves remarkable theoretical specific capacities of 2359 mAh g−1 for Li and 1846 mAh g−1 for K, surpassing several advanced 2D materials. Despite substantial volume expansion during metal loading, C[3]A maintains excellent structural reversibility and thermal stability up to 400 K. Electronic structure analysis reveals a significant reduction in the energy gap—particularly in the periodic framework at high metal loading—indicating enhanced electrical conductivity. These outstanding properties, combined with the material's ability to accommodate both Li and K ions efficiently, position C[3]A as a promising candidate for high-performance energy storage applications.

Abstract Image

环[3]蒽中显著的Li/K存储:超高容量和结构可逆性
高性能负极材料的开发是推进下一代离子电池发展的关键。在这里,我们通过DFT计算证明了循环[3]蒽(C[3]A)是Li/ k离子电池的高性能阳极材料。我们的研究结果表明,C[3]A具有优异的结构稳定性,强Li/K吸附(Li的结合能高达- 1.52 eV, K的结合能高达- 1.42 eV)和显著的电荷转移。该材料的理论比容量为2359 mAh g−1,K的理论比容量为1846 mAh g−1,超过了几种先进的2D材料。尽管在金属加载过程中存在大量的体积膨胀,但c[3]A在400k高温下仍能保持良好的结构可逆性和热稳定性。电子结构分析揭示了能量间隙的显著减小,特别是在高金属负载的周期性框架中,这表明导电性增强。这些突出的特性,再加上材料有效容纳Li和K离子的能力,使c[3]a成为高性能储能应用的有前途的候选者。
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来源期刊
Chemical Physics
Chemical Physics 化学-物理:原子、分子和化学物理
CiteScore
4.60
自引率
4.30%
发文量
278
审稿时长
39 days
期刊介绍: Chemical Physics publishes experimental and theoretical papers on all aspects of chemical physics. In this journal, experiments are related to theory, and in turn theoretical papers are related to present or future experiments. Subjects covered include: spectroscopy and molecular structure, interacting systems, relaxation phenomena, biological systems, materials, fundamental problems in molecular reactivity, molecular quantum theory and statistical mechanics. Computational chemistry studies of routine character are not appropriate for this journal.
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