Density functional study of O2 molecule and O atom adsorption on α-U(0 0 1) surface

Abstract

First-principle calculations have been performed to study both O2 molecule and O atom adsorption on α-U(001) surface and subsurface. The results show that the long-bridge site is the most stable adsorption site for O2-U(001) and O-U(001) surface adsorption. The tetrahedral (Tet)

Co-adsorption of O2and H2O onα-uranium (110) surface: A density functional theory study

“…After optimization, we find that O 2 molecules dissociate spontaneously into two O atoms in all 12 initial adsorption configurations with the adsorption energy (subtracting the total energy of relaxed adsorption system from the sum of total energy of optimizing O 2 molecule and α-U(110) surface) varying from 10.88 eV to 12.60 eV. The adsorption energy obtained in the present paper is bigger than the result of Huang et al [48] It could be accounted for the fact that the (110) surface is more active than the (001) surface. The surface that Huang et al studied is the lowest energy surface, while the highest energy surface is investigated in our work.…”

“…To the best of our knowledge, the (001) surface of α-uranium has been investigated extensively. [39,[46][47][48] However, there are no systematical investigations on all seven low index surfaces, we perform calculations on the surface energies of the seven low index surfaces to obtain comprehensive knowledge about the surface energy of α-uranium low index surface. The atoms in crystal surface are located in a non-equilibrium force field, and they are different from the atoms in bulk which are located in an equilibrium or a metaequilibrium crystal field, and the surface atoms will relax to equilibrium positions in the direction toward the minimum energy.…”