[论文] Characterizing High-Capacity Janus Aminobenzene-Graphene Anode for Sod...

论文概要

研究领域: ML 作者: Claudia Islas-Vargas, L. Ricardo Montoya, Carlos A. Vital-José, Oliver T. Unke, Klaus-Robert Müller, Huziel E. Sauceda 发布时间: 2026-03-23 arXiv: 2603.22254

中文摘要

钠离子电池需要具备高容量、低工作电压、快速钠离子传输和机械稳定性的负极材料，而这正是传统负极难以兼顾的。本研究利用SpookyNet机器学习力场（MLFF）结合全电子密度泛函理论计算，在室温下表征了氨基苯功能化Janus石墨烯（Na_xAB）中的钠存储特性。跨荷电状态的模拟揭示了三个阶段存储机制：氨基苯基团的特定位点吸附和Na_n@AB_m结构形成，随后是层间空隙填充——这与硬碳中多阶段孔隙、石墨层间和缺陷控制行为形成对比。这产生了具有0.15 V vs. Na/Na+延长低压平台的OCV曲线，估计质量容量约400 mAh g-1，体积变化可忽略，钠扩散系数约10^-6 cm^2 s-1，比硬碳高2-3个数量级。我们的结果确立了Janus氨基苯-石墨烯作为一种有前景的结构明确的高容量钠离子电池负极，并展示了基于MLFF模拟表征电极材料的强大能力。

原文摘要

Sodium-ion batteries require anodes that combine high capacity, low operating voltage, fast Na-ion transport, and mechanical stability, which conventional anodes struggle to deliver. Here, we use the SpookyNet machine-learning force field (MLFF) together with all-electron density-functional theory calculations to characterize Na storage in aminobenzene-functionalized Janus graphene (Na_xAB) at room-temperature. Simulations across state of charge reveal a three-stage storage mechanism-site-specific adsorption at aminobenzene groups and Na_n@AB_m structure formation, followed by interlayer gallery filling-contrasting the multi-stage pore-, graphite-interlayer-, and defect-controlled behavior in hard carbon. This leads to an OCV profile with an extended low-voltage plateau of 0.15 V vs. Na/Na...

自动采集于 2026-03-25

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