Density functional study of O2 molecule and O atom adsorption on α-U(001) surface

作者：Huang, Shan-Qisong^*; Zeng, Xiu-Lin; Xu, Si-Yu; Ju, Xue-Hai^*

来源：Computational and Theoretical Chemistry, 2016, 1093: 91-97.

DOI：10.1016/j.comptc.2016.08.015

• First-principle
• alpha-U(001) surface
• Hybridization
• O atom transfer

First-principle calculations have been performed to study both O-2 molecule and O atom adsorption on alpha-U(0 0 1) surface and subsurface. The results show that the long-bridge site is the most stable adsorption site for O-2-U(0 0 1) and O-U(0 0 1) surface adsorption. The tetrahedral (Tet) 1 site is the most stable adsorption site for O U(0 0 1) subsurface adsorption. The partial electronic density of states (PDOSs) of O-2 U(0 0 1) and O-U(0 0 1) shows the hybridization of U and O atoms orbitals causes the electrons of 5f/6d of U more non-local and leads to the formation of O-U bond, The O-U bond is partly ionic and partly covalent. The analysis of the diffusion path of O atom on U(0 0 1) shows that O atom can easily transfer from hollow (hol) 1 site to hollow 2 site with no energy barrier. 0 atom can hardly transfer from surface to the subsurface.

• 出版日期2016-10-1
• 单位西安近代化学研究所; 南京理工大学; 淮南师范学院