An ab initio study of H2 interaction with the Pu (1 0 0) surface

摘要: Abstract In our continuing efforts to understand adsorptions of environmental gases on actinide surfaces, we present here a comprehensive study molecular hydrogen adsorption plutonium (1 0 0) surface, using the generalized gradient approximation density functional theory. Weak with layer by alternate spin arrangement atoms have been observed and vertical approaches at center site are found be most favorable sites for both non-spin-polarized spin-polarized calculations, energies cases being slightly higher. A reaction barriers along dissociative molecule has also performed. The dissociation channel needs activation 0.551 0.778 eV levels, respectively, considerably higher compared adsorptions. 5f electrons more localized in spin- polarized than their non-spin counterparts. While charge transfer case is insignificant, ionic part plays an important role H–Pu bonding adsorption, Pu 5f–H 1s hybridization rather weak. Adsorption pushes top band away from Fermi level. Except interstitial sites, work functions increase due hydrogen.