氢分子在Na2Al6团簇上的吸附和解离性能.

The physical and chemical adsorptions of hydrogen are the basic forms for hydrogen storage, and the dissociation energy barrier of H2molecules 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 H2molecules on the small alloy cluster Na2Al6are studied by density functional theory. The results show that the physical adsorption of H2molecule on Na2Al6cluster 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 Na2Al6clusters have good chemical hydrogen-storage properties. [ABSTRACT FROM AUTHOR]