Theoretical investigation of adsorption and dissociation of H2 on cluster Al6Si

摘要: Abstract Using the density functional theory with generalized gradient approximation, we have examined adsorption and dissociation of H 2 on cluster Al 6 Si. The stable geometrical structures both reactants products, transition states, reaction paths for dissociations are investigated. results show that energies @Al Si small, which implies they not suitable storing directly. However, energy barrier each is found in range 0.437–1.154 eV, implicating can store hydrogen dissociating into separate atoms.