Promising flexible electrochemical energy storage systems are presently receiving a great deal of attention. Nevertheless, it has proven difficult to advance these technologies due to the absence of appropriate battery electrodes that offer a certain electrochemical performance. One promising option for battery electrodes has been identified as two-dimensional (2D) lightweight, flexible materials with exceptional physical and chemical characteristics such as hydrophilic surfaces, high surface metal diffusivity, strong conductivity, and mechanical strengths. This study focused on biphenylene (BPN), a novel 2D nonbenzenoid carbon allotrope that was created by a bottom-up, on-surface interpolymer dehydrogenation (HF-zipping) reaction. We systematically investigated a number of influencing factors, such as the electronic, mechanical, and electrochemical properties of pristine and boron-doped biphenylene (B-BPN) nanosheets, such as binding strength, ionic diffusion barrier, equilibrium voltage, and theoretical capacity. With favorable adsorption energy (E_ad) and no structural deformation, all projected B-doped BPN-adsorbed Li, K, and Ca atoms have high structural stability. We simulated the ionic diffusion barrier using a charged electrode model (taking into account possible charge-transfer polarization). We discovered that the ionic diffusion barrier has a distinct dependence on the surface atomic configuration, which is influenced by bond length, valence electron number, electrical conductivity, excellent ionic diffusion barrier, and low equilibrium voltage. Benefiting from ion diffusion barriers along furrows at 0.23/0.21/0.66 eV for Li/K/Ca, the B-BPN structure has an excellent rate capacity overall. Additionally, the theoretical capacity is relatively superior, up to 4 times higher than that of commercialized graphite (1501.7 vs 372 mAh/g in the case of lithium-ion batteries (LIBs), 938.5 mAh/g in the case of potassium ion batteries (PIBs), and 1126.3 mAh/g in the case of calcium ion batteries (CIBs)), and enhances the storage capacity up to 15.2% for lithium-ion batteries. Based on the 2D BPN structure, our result offers insightful information for experimental investigations of flexible anode options.

中文翻译：

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新型掺硼联苯网络作为金属离子电池的高容量阳极：从单层结构到双层结构

有前景的柔性电化学储能系统目前受到广泛关注。然而，事实证明，由于缺乏提供一定电化学性能的合适电池电极，推进这些技术很困难。二维 (2D) 轻质柔性材料被认为是电池电极的一种有前途的选择，具有优异的物理和化学特性，如亲水表面、高表面金属扩散率、强导电性和机械强度。本研究重点关注联苯撑 (BPN)，这是一种新型二维非苯环碳同素异形体，是通过自下而上的表面互聚物脱氢 (HF-zipping) 反应产生的。我们系统地研究了许多影响因素，例如原始和硼掺杂联苯撑（B-BPN）纳米片的电子、机械和电化学性能，例如结合强度、离子扩散势垒、平衡电压和理论容量。具有良好的吸附能（E _ad）且无结构变形，所有投影B掺杂的BPN吸附的Li、K和Ca原子都具有较高的结构稳定性。我们使用带电电极模型模拟离子扩散势垒（考虑可能的电荷转移极化）。我们发现离子扩散势垒对表面原子构型具有明显的依赖性，这受到键长、价电子数、电导率、优异的离子扩散势垒和低平衡电压的影响。受益于 Li/K/Ca 0.23/0.21/0.66 eV 的沟道离子扩散势垒，B-BPN 结构总体上具有优异的倍率容量。此外，理论容量相对优越，比商业化石墨高出4倍（锂离子电池（LIB）为1501.7 vs 372 mAh/g，钾离子电池为938.5 mAh/g（ PIBs），钙离子电池（CIBs）为1126.3 mAh/g，锂离子电池的存储容量提高高达15.2%。基于 2D BPN 结构，我们的结果为柔性阳极选项的实验研究提供了富有洞察力的信息。