A first principle theory study of molecular hydrogen adsorption on δ-Pu(100) surface

Hydrogen molecule adsorption on δ-Pu(100) surfaces have been studied using the generalized gradient approximation of the density functional theory.Vertical approaches on the hollow site is the most favorable molecular adsorption sites with adsorption energy of 0.183 eV and the optimum distance of 0.378 nm.The charges transfered from Pu atom to H2 molecule and the surface work functions increase are insignificant.The H—H stretching vibrational frequencies are slightly red-shifted.So the molecular adsorption is weak physical adsorption.Molecule hydrogen were slightly actived after adsorption.The energetics analysis suggests that dissociative adsorption is more favorable.