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原子改性酸 (BP) 双烯作为一种高效的储存材料

Yusuf Zuntu Abdullahi^1,2, Ikram Djebablia^3,4, Tiem Leong Yoon⁵

¹Department of Physics, Aydin Adnan Menderes University Aydin 09010 Turkey.

|December 13, 2024

概括

装饰的BP-双和石烯纳米片显示出对储存的希望. 这些材料超过了美国能源部的需求.

科学领域:

材料科学材料科学材料科学
储能储能储能储能储能储能
计算化学的计算化学

背景情况:

多孔纳米薄膜为储能应用提供了很大的表面积.
之前的研究确定了/纳金属化BP-双烯 (b-B3P3) 和石烯 (g-B6P6) 用于储存.
土金属 (AEMs) 正在探索如何提高材料的功能.

研究的目的:

为了评估 AEM 装饰的 b-B3P3 和 g-B6P6 结构的储能性能.
为了研究这些装饰的纳米片的稳定性和吸附能力.
评估它们在实现未来储目标方面的潜力.

主要方法:

使用了第一原则密度函数理论 (DFT) 的计算.
分析了经过装饰的b-B3P3和g-B6P6板的Be,Mg和Ca的稳定性.
计算了吸附能量和重力测量吸收.

主要成果:

个别的Be和Mg原子的稳定性很差,形成聚合物.
在b-B3P3和g-B6P6上的 (Ca) 装饰导致稳定的结构 (b-B3P3(mCa) 和g-B6P6 ((nCa)).
b-B3P3 ((8Ca) 和g-B6P6 ((16Ca) 结构分别吸附32H2和48H2分子.
达到7.28%和5.56%的重量计H2摄入量,超过了DOE 2025年5.50%的重量目标.

结论:

用Ca装饰的b-B3P3和g-B6P6纳米片是高效储存的有希望的候选者.
该研究强调了这些材料在下一代储能解决方案中的潜力.
优化装饰和结构对于最大限度地提高储能能力至关重要.

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