| ANi5 (A= La, Ca, Y)型储氢合金的电子结构与储氢性能分析 |
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| 引用本文： | 张 磊,李世春.ANi5 (A= La, Ca, Y)型储氢合金的电子结构与储氢性能分析[J].稀有金属材料与工程,2014,43(2):418-422. |
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| 作者姓名： | 张 磊 李世春 |
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| 作者单位： | 中国石油大学（华东），山东 青岛 266555 |
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| 基金项目： | 国家自然科学基金（50371059） |
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| 摘 要： | 基于固体与分子经验电子理论(EET),计算了ANi5(A=La,Ca,Y)型储氢合金的价电子结构与性能。结果表明:三者的价电子结构与其硬度、抗粉化能力及室温下的平衡氢压之间具有良好的相关性。计算结果与实验相符,对用元素替代法改善ANi5的储氢性能,开发适用于不同应用场合的储氢合金具有理论指导意义。
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| 关 键 词： | 价电子结构 硬度 抗粉化 键能 平衡氢压 |
| 收稿时间： | 2013/1/15 0:00:00 |
Valence Electron Structure and Hydrogen Storage Property Analysis of ANi5 (A=La, Ca, Y) Type Hydrogen Storage Alloys |
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| Zhang Lei and Li Shichun.Valence Electron Structure and Hydrogen Storage Property Analysis of ANi5 (A=La, Ca, Y) Type Hydrogen Storage Alloys[J].Rare Metal Materials and Engineering,2014,43(2):418-422. |
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| Authors: | Zhang Lei and Li Shichun |
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| Affiliation: | China University of Petroleum (East China), Qingdao 266555, China |
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| Abstract: | The valence electron structures and the properties of ANi5 (A=La, Ca, Y) hydrogen storage alloys were calculated according to the empirical electron theory of solids and molecules (EET). Results show that there exist good correlations among their electron structures and hardness, anti-pulverization abilities together with equilibrium hydrogen pressures at the room temperature. The theoretical results agree with that of experiments and have a theoretical guiding significance to improving the hydrogen storage properties of ANi5 alloys with the element substitution method and exploring versatile hydrogen storage alloys suitable for different situations. |
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| Keywords: | valence electron structure hardness anti-pulverization bonding energy equilibrium hydrogen pressure |
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