Adsorption and dissociation of molecular hydrogen on Na3Al5 and Na5Al5 clusters

Abstract

The properties of H2 adsorption and dissociation on Na3Al5 and Na5Al5 clusters are investigated by ab initio calculations. The results indicate the physical adsorption is weak but the dissociation of H2 on the clusters is easy. The dissociation energies of H2 on two clusters change considerably. The lowest energy barrier is 0.16 eV on Na3Al5, which implies the dissociation can take place at moderate temperatures. The dissociation products on Na3Al5 is more stable than on Na5Al5, which could be attributed to the magic number behavior.