Houda Khattab , Hamza Bekkali , Abdelilah Benyoussef , Abdallah El Kenz , Hamid Ez-Zahraouy , Amine El Moutaouakil , Omar Mounkachi
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引用次数: 0
摘要
最近,一种结合了黑色磷烯和石墨烯边缘的横向异质结构(LHS)被开发出来,解决了体积变化问题并提高了容量保持率。然而,尚未解决的几何问题需要进一步研究,特别是关于其作为钠离子电池(SIB)阳极的适用性。我们提出了三种 LHS 模型,分别为 (LHS PC)1, (LHS PC)2 和 P5C6,它们都具有边缘接触对称性(扶手方向),但具有不同的界面缺陷。通过第一原理计算,我们比较了它们的结构稳定性、电子特性和电荷转移机制。P5C6 表现出卓越的能量稳定性和动态稳定性,具有 II 型带排列和 0.73 eV 直接带隙,表明电荷扩散效果最佳。电化学评估显示,钠迁移势垒较低(0.019 eV),有利于快速充放电,存储容量为 590.5 mAh/g,并能在较低的平均电压(0.27 V)下进行插层。此外,ab initio 分子动力学(AIMD)证实了 P5C6 在钠储存过程中的热稳定性,这突出了 P5C6 作为一种有前途的 SIB 阳极材料的潜力。
P6C5 monolayer as promising anode for high-performance sodium-ion batteries: Insights from DFT and AIMD study
Recently, a lateral heterostructure (LHS) combining black phosphorene and graphene edges was developed, addressing volume change issues and enhancing capacity retention. However, unresolved geometric concerns require further investigation, particularly regarding its suitability as a sodium-ion battery (SIB) anode. We present three LHSs models, labeled (LHS PC)1, (LHS PC)2, and P5C6, all featuring edge contact symmetry (armchair direction) but with different interface defects. Through first-principles calculations, we compare their structural stability, electronic properties, and charge transfer mechanisms. P5C6 exhibits superior energetic stability and dynamic stability, with type II band alignment and a 0.73 eV direct band gap, indicating optimal charge diffusion. Electrochemical assessments reveal a low sodium migration barrier (0.019 eV), facilitating rapid charge-discharge rates, with a storage capacity of 590.5 mAh/g and intercalation at a low average voltage (0.27 V). Additionally, ab initio molecular dynamics (AIMD) confirm its thermal stability during sodium storage, underscoring P5C6's potential as a promising SIB anode material.
期刊介绍:
The Journal of Power Sources is a publication catering to researchers and technologists interested in various aspects of the science, technology, and applications of electrochemical power sources. It covers original research and reviews on primary and secondary batteries, fuel cells, supercapacitors, and photo-electrochemical cells.
Topics considered include the research, development and applications of nanomaterials and novel componentry for these devices. Examples of applications of these electrochemical power sources include:
• Portable electronics
• Electric and Hybrid Electric Vehicles
• Uninterruptible Power Supply (UPS) systems
• Storage of renewable energy
• Satellites and deep space probes
• Boats and ships, drones and aircrafts
• Wearable energy storage systems