Abstract
Abstract 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.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
