| 引用本文格式: Tong Xiao-Gang,Ma Wei-Hong,Xue Yu-Feng,Li Wei. Adsorption and dissociation properties of hydrogen molecules on Na2Al6 clusters [J]. J. At. Mol. Phys., 2024, 41(6): 062001 (in Chinese) [仝小刚,马维红,薛玉峰,李伟. 氢分子在Na2Al6团簇上的吸附和解离性能 [J]. 原子与分子物理学报, 2024, 41(6): 062001] |
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| 氢分子在Na2Al6团簇上的吸附和解离性能 |
| Adsorption and dissociation properties of hydrogen molecules on Na2Al6 clusters |
| 摘要点击 162 全文点击 45 投稿时间：2023-02-05 修订日期：2023-03-03 |
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| DOI编号
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| 中文关键词
密度泛函理论 Na2Al6团簇 储氢性能 解离能垒 |
| 英文关键词
Density functional theory Na2Al6 cluster Hydrogen storage property Dissociation energy barrier |
| 基金项目
2023年甘肃省高校教师创新基金项目（编号：2023B-417） |
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| 中文摘要
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| 氢的物理和化学吸附是氢存储的基本形式，而H2分子的解离能垒是决定可逆储氢动力学性能的重要因素。纳米团簇是研究材料储氢性能的重要物质层次，研究氢与Na-Al团簇的相互作用性质能够了解纳米尺度的Na-Al氢化物的储氢性能。本文利用密度泛函理论，计算研究了H2分子在较小的合金团簇Na2Al6上的吸附与解离性能。结果表明H2分子在Na2Al6团簇上是弱的物理吸附，但很容易发生解离。氢分子的解离能垒很低，解离可以在环境温度下发生，纳米结构的Na2Al6团簇具有良好的化学储氢性能。 |
| 英文摘要
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| The physical and chemical adsorptions of hydrogen are the basic forms for hydrogen storage, and the dissociation energy barrier of H2 molecules is an important factor determining the kinetic performance of reversible hydrogen storage. Nanoclusters are important scale for studying the hydrogen-storage properties of materials. Studying interaction properties between hydrogen and Na-Al clusters can understand the hydrogen storage properties of Na-Al hydrides at nano scale. In this paper, the adsorption and dissociation properties of H2 molecules on the small alloy cluster Na2Al6 are studied by density functional theory. The results show that the physical adsorption of H2 molecule on Na2Al6 cluster is very weak, but it can be dissociated easily. The dissociation energy barrier of hydrogen molecule is very low, and the dissociation can occur at moderate temperature. The nanostructured Na2Al6 clusters have good chemical hydrogen- storage properties. |
