The interactions between nitrogen oxides and α-uranium surface

•Systematic DFT calculations for NO and N2O absorbed on the U(001) surface.•The dissociation of adsorbed NO into N and O occurs easily on U surface.•The dissociation of adsorbed N2O into N2 and O.•Our DFT results provide a sound explanation for the experimental results. 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.