从第一原则计算中,Al对V的储能特性的影响
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Updated: May 22, 2025

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Hydrogen Charging of Aluminum using Friction in Water
Published on: January 28, 2020
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Jutao Hu1,2, Xiaoqing Li2, Stephan Schönecker2
1School of Physical and Mathematical Sciences, Nanjing Tech University (Nanjing Tech), 30 South Puzhu Road, Nanjing 211816, China. jutaohu@njtech.edu.cn.
Physical chemistry chemical physics : PCCP
|May 13, 2025
概括
将添加到基于的材料中会降低的储能能力和稳定性. 这是由于电子变化和抗结合状态的形成,影响化物性能.
科学领域:
- 材料科学 材料科学 材料科学
- 计算化学计算化学
- 储存气的储存方式
背景情况:
- 基于的材料显示出对储存的前景.
- 将与轻元素合金化是一种提高存储能力的策略.
研究的目的:
- 研究 (Al) 含量对V1-xAlx固体溶液的储特性的影响.
- 阐明金属化物中化学结合和储能性能之间的关系.
主要方法:
- 第一个原则计算被用来研究V1-xAlx (x = 0, 0.1, 0.2, 0.3, 0.4).
- 分析包括化学结合,贝德电荷和状态的预测密度.
- 超过20个面中心立方体 (FCC) 金属二化物被检查,以将脱吸和粘合特征相关联.
主要成果:
- 在V1-x中增加Al含量会降低稳定性和储能.
- 由于电子转移,观察到费米水平的Al-H抗键状态和Al周围的H-H抗键状态.
- 脱吸热量与M-H键强度的相关性很弱,但与Fermi水平以下的M-H抗键状态的相关性很强.
结论:
- 的加入会对基于的储材料产生负面影响.
- 该研究显示,Al-H和H-H抗结合状态显著影响储存特性.
- 这些发现为设计改进的金属化物储材料提供了洞察力.
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