标题： HOP-石墨烯：一种高容量阳极材料，通过第一性原理计算揭示的锂/钠离子电池 显示英文标题

标题： HOP-graphene: A high-capacity anode for Li/Na-ion batteries unveiled by first-principles calculations

摘要： 随着对高效储能日益增长的需求，推动了对锂离子和钠离子电池（LIBs 和 SIBs）先进负极材料的探索。 在此背景下，我们报告了HOP-石墨烯（一种5-6-8元二维碳框架）在密度泛函理论模拟中作为LIBs和SIBs高性能负极材料的应用。 扩散研究表明，Li和Na的能量势垒分别为0.70 eV和0.39 eV，表明其在室温下的迁移性能优于其他碳同素异形体，如石墨。 完全锂化和钠化分别可容纳24个Li原子和22个Na原子，分别提供1338 mAh/g（Li）和1227 mAh/g（Na）的优异理论容量。 Bader电荷分析和电荷密度差图证实了碱金属向基底的显著电子转移。 平均开路电压分别为0.42 V（Li）和0.33 V（Na），表明其具有良好的电化学性能。 HOP-石墨烯还表现出优异的机械强度。 这些发现使HOP-石墨烯成为下一代LIB和SIB负极材料的有前景的候选材料。 显示英文摘要

摘要： The growing demand for efficient energy storage has driven the search for advanced anode materials for lithium- and sodium-ion batteries (LIBs and SIBs). In this context, we report the application of HOP-graphene (a 5-6-8-membered 2D carbon framework) as a high-performance anode material for LIBs and SIBs using density functional theory simulations. Diffusion studies reveal low energy barriers of 0.70 eV for Li and 0.39 eV for Na, indicating superior mobility at room temperature compared to other carbon allotropes, like graphite. Full lithiation and sodiation accommodate 24 Li and 22 Na atoms, respectively, delivering outstanding theoretical capacities of 1338 mAh/g (Li) and 1227 mAh/g (Na). Bader charge analysis and charge density difference maps confirm substantial electron transfer from the alkali metals to the substrate. Average open-circuit voltages of 0.42 V (Li) and 0.33 V (Na) suggest favorable electrochemical performance. HOP-graphene also demonstrates excellent mechanical strength. These findings position HOP-graphene as a promising candidate for next-generation LIB and SIB anodes.