Adsorption and dissociation properties of molecular hydrogen on Na2Al6 cluster
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 mole-cules 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 ener-gy barrier of hydrogen molecule is very low,and the dissociation can occur at moderate temperature.The nano-structured Na2Al6 clusters have good chemical hydrogen-storage properties.
Density functional theoryNa2Al6 clusterHydrogen storage propertyDissociation energy barrier
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