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

Al-Senani, Ghadah M.

doi:10.1016/j.chemphys.2025.112946

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

2025-09-01

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PRE

AI

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Al-Senani, Ghadah M.

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Teleb, Nahed H.

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Sakr, Mahmoud A. S.

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Al-Qahtani, Salhah D.

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Abd-Elkader, Omar H.

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Abdelsalam, Hazem

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Zhang, Qinfang *

DOI：10.1016/j.chemphys.2025.112946

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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 highperformance energy storage applications.

Keywords:

Cyclic[3]anthracene (C[3]a)

Density functional theory (DFT)

Structural and thermal stabilities

Charge transfer

Li/K ion batteries

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

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