Density functional study of H2O molecule adsorption on α-U(001) surface

作者：Huang, Shanqisong^*; Zeng, Xiu-Lin; Zhao, Feng-Qi; Ju, Xuehai

来源：Journal of Molecular Modeling, 2016, 22(4): 88.

DOI：10.1007/s00894-016-2956-6

• Dehydrogenated reaction
• DFT
• H2O decomposition path
• Hybridization reaction

Periodic density functional theory (DFT) calculations were performed to investigate the adsorption of H2O on U(001) surface. The metallic nature of uranium atom and different adsorption sites of U(001) surface play key roles in the H2O molecular dissociate reaction. The long-bridge site is the most favorable site of H2O-U(001) adsorption configuration. The triangle-center site of the H atom is the most favorable site of HOH-U(001) adsorption configuration. The interaction between H2O and U surface is more evident on the first layer than that on any other two sub-layers. The dissociation energy of one hydrogen atom from H2O is -1.994 to -2.215 eV on U(001) surface, while the dissociating energy decreases to -3.351 to -3.394 eV with two hydrogen atoms dissociating from H2O. These phenomena also indicate that the O-ads can promote the dehydrogenation of H2O. A significant charge transfer from the first layer of the uraniumsurface to the H and O atoms is also found to occur, making the bonding partly ionic.

• 出版日期2016-4
• 单位淮南师范学院; 南京理工大学; 西安近代化学研究所