Abstract
We present first-principles calculations in the framework of density-functional theory and the pseudopotential approach, aiming to model the intermediate stages of the reduction of NO in the presence of MoO3(010). In particular, we study the formation of dinitrosyl, which proves to be an important intermediate stage in the catalytic reduction. We find that the replacement of an oxygen of MoO3 by NO is energetically favorable, and that the system lowers further its energy by the formation of (NO)2. Moreover, the geometry and charge distribution for the adsorbed dinitrosyl indicates a metal-oxide mediated coupling between the two nitrogen and the two oxygen atoms. We discuss the mechanisms for the dinitrosyl formation and the role of the oxide in the reaction.
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.
