| Cite this article as: 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.(原子与分子物理学报), 2024, 41: 062001 (in Chinese) |
| Adsorption and dissociation properties of hydrogen molecules on Na2Al6 clusters |
| Hits 163 Download times 45 Received:February 05, 2023 Revised:March 03, 2023 |
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| Key Words
Density functional theory Na2Al6 cluster Hydrogen storage property Dissociation energy barrier |
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| Abstract
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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. |
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