Density Functional Study of Hydrogen Atomic Adsorption and Transportation on γ-U(100) Surface

The adsorption and transportation of hydrogen atom on γ-U(100) surface were studied by the density functional theory (DFT). The results show that the most stable adsorption site on the surface is the center site, then the bridge site and top site. The adsorption energy is 2.696, 2.597 and 2.017 eV, respectively. The most stable interstitial site for hydrogen atom in γ-U is the tetrahedral (tet) site then the octahedral (oct) site. The adsorption energy is 1.534 eV for tet site and 0.991 eV for oct site. There are different barriers for hydrogen atom to transport through the various adsorption sites and hydrogen atom prefers to enrich on the surface sites rather than enrich in the interstitial sites.