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石墨烯类化单层的理论研究,作为卡离子电池的鼓励性阳极电极材料

Qamar Abuhassan¹, Ahmed Aldulaimi², Omayma Salim Waleed³

¹Department of Pharmaceutics and Pharmaceutical Technology, School of Pharmacy, University of Jordan, 11942, Jordan.

Journal of molecular graphics & modelling

|December 25, 2025

概括

作为离子电池 (CIB) 的负电极材料,BP-graphenylene (g-BP) 是一个有前途的材料. 它提供了高容量和低离子扩散障碍,性能优于石墨阳极.

科学领域:

材料科学材料科学材料科学
电化学电化学电化学
计算化学计算化学

背景情况:

离子电池 (CIB) 是离子电池的有希望的替代品,因为的丰富性和双价电荷.
开发高性能阳极材料对于推进CIB技术至关重要.
基于石墨烯的材料正在探索它们在储能应用中的潜力.

研究的目的:

评估BP-graphenylene (g-BP) 作为CIBs负电极材料的适用性.
研究离子在g-BP上的吸附能量,理论容量和扩散屏障.
为了评估g-BP在CIB中的稳定性和电压特性.

主要方法:

使用了基于密度函数理论 (DFT) 的第一原则计算.
计算的重点是g-BP上的相的吸附能量 (Ead).
计算了理论容量,Ca2+离子的扩散屏障 (Ebar) 和开放电路电压 (OCV).

主要成果:

g-BP 具有 947.22 mAh/g 的高理论容量,超过石墨的容量.
在g-BP上Ca2+的扩散屏障计算为91 meV,在商业阳极的范围内.
计算的OCV值 (0.2-0.81V) 适用于负电极材料.
高吸附能 (高达-1.59 eV) 表示对Ca分解的稳定性.

结论:

BP-graphenylene (g-BP) 是离子电池中负电极材料的一个非常有前途的候选物.
它的优越容量,低离子扩散屏障和电化学稳定性使其对CIB开发具有吸引力.
DFT计算提供了强有力的证据,证明g-BP有潜力提高CIB的业绩.

关键词:

吸附能量是一种吸附能量.这是一种BP-Graphenylene.离子电池是一种离子电池.负电极是一个负电极.理论能力理论能力

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