有機材料基於資源豐富、化學及物理可調性、低毒性、加工過程環保和可回收性，因此在永續鈉離子電池領域受到越來越多的關注。此外，有機分子間的弱作用力(氫鍵和凡得瓦力)使其結構較為柔軟以確保便捷且可逆的鈉離子傳輸。在此，我們研究了一種富含氮和羰基的高度擴展π-共軛小分子，即HATA內嵌醌形成HATAQ，將其作為鈉離子電池的陰極。高度官能化的HATAQ分子其理論電容量高達515 mAh g−1 (最多12個e−)，在500 mAh g−1測試條件下，其電容量可達到460 mAh g−1，並且在60 mA g−1的極高速率下循環5000次後，其電容量仍可維持99% (約138 mAh g−1)。HATAQ 分子間的π-π堆疊和不尋常的氫鍵所形成的固態超分子、類石墨二維層狀排列是其在長期循環過程中具有高結構穩定性和其快捷電荷轉移的原因。通過循環伏安法、拉曼光譜、X 射線光電子能譜、電子順磁共振等多種技術以及密度泛函理論（DFT）研究，闡明了該材料的反應動力學和氧化還原機制。這項工作凸顯了小分子有機陰極材料應用於未來能量存儲裝置的無限潛力。

Organic-based materials have attracted increasing attention for sustainable Na-ion batteries due to their abundant resources, chemical/physical tunability, low toxici-ty, eco-friendly processing, and recyclability. Additionally, the structural flexibility stemming from the weak intermolecular interactions (e.g., hydrogen bonds and van der Waals forces) between organic molecules ensures the facile and reversible transport of Na ions. Herein, a nitrogen- and carbonyl-rich highly extended π-conjugated small molecule, hexaazatrianthranylene (HATA) embedded quinone (HATAQ), has been investigated as a cathode for sodium-ion batteries. The highly functionalized molecule with a high theoret-ical capacity of 515 mAh g−1 (up to 12 e−) can deliver a capacity as high as 460 mA h g−1 at 500 mA g−1 and an excellent capacity retention of 99% (~138 mA h g−1) after 5000 cy-cles at an extremely high rate of 60 A g−1. The supramolecular, graphite-like 2D layer ar-rangements in the solid state assisted by the π-π stacking and unusual hydrogen bonds be-tween HATAQ molecules are responsible for the high structural stability during long-term cycling and facile charge transfer. The reaction kinetics and redox mechanism of the ma-terial have been elucidated by several techniques, such as cyclic voltammetry, Raman spectroscopy, X-ray photoelectron spectroscopy, and electron paramagnetic resonance, together with density functional theory (DFT) studies. This work highlights the unlimited potential of using small organic molecule cathode materials for next-generation energy storage.

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