A density functional theory study on the adsorption of H2O and OH on UO(100) surface

作者：Zheng Jin De; Lu Chun Hai; Chen Wen Kai^*

来源：Chinese Journal of Inorganic Chemistry, 2008, 24(9): 1374-1380.

• density functional theory
• H2O
• adsorption
• UO

The adsorption of H2O molecule and OH on UO(100) surface has been studied with periodic stab model by PW91 approach of GGA within the framework of density functional theory (DFT). The results of geometry optimization indicate that the adsorption of H2O on UO(100) surface was chemical. The most stable structure of adsorption is that H2O aslant adsorbed with the tilt angle is about 15 degrees, and the corresponding adsorption energy is predicted to be 89 kJ.mol(-1). From the calculated results of density of states of H2O before and after H2O adsorption on UO(100) surface, a strong interaction was found between the H2O P orbital and uranium d orbital. Meanwhile, the possible decomposition mechanism of H2O over UO(100) surface was discussed.

• 出版日期2008-9
• 单位福州大学; 中国工程物理研究院