The interactions between nitrogen oxides and α-uranium surface

• Main Authors: Guangdong Liu, Shuaiyu Yi, Zhixiao Liu, Wangyu Hu, Bingyun Ao, Piheng Chen, Huiqiu Deng
• Format: Article
• Language: English
• Published: Elsevier 2021-03-01
• Series: Nuclear Materials and Energy
• Subjects: Nitric oxide; Nitrous oxide; Density functional theory; Uranium surface
• Online Access: http://www.sciencedirect.com/science/article/pii/S2352179121000375

The reaction behaviors of gas molecules on metal surface will contribute to understanding the oxidation process of metal and preventing the metal surface from corrosion. In this work, the interactions between nitrogen oxides and α-uranium (α-U) surface have been studied using density-functional theory calculations. Based on thermodynamics analysis, it is found that nitric oxide (NO) can be easily decomposed into N and O atoms, and then be adsorbed on the α-U surface; Pre-adsorption N can facilitate the dissociation of NO molecule. Nitrous oxide (N2O) also tends to dissociate into the compounds of N2 and O on U surface. The N2O dissociation on α-U surface includes three steps: N2O physical adsorption, partial dissociation into N2 molecule and O atom, and then N2 adsorption or N2 dissociation. Moreover, N2 can be formed by the N2O dissociation or the reaction of NO and N. These results can provide a sound explanation for the available experimental results.