Abstract
Incorporation of nitrogen into the bulk material is the key step in the preparation of N-doped transition metal oxides. As a first attempt to understand the basic reaction mechanisms involved in the surface process, molecular and dissociative adsorption of nitrogen (N 2) and ammonia (NH 3) at the perfect and oxygen-deficient (1 1 1) surface of cubic zirconia has been studied theoretically at hybrid density functional level. Coverages θ = 1 2 and θ = 1 4 were considered. In agreement with experimental observation nitrogen does not interact with the nondefective surface. Anionic adsorbed species, mainly N 2 - , are observed in the presence of oxygen vacancies in the topmost layer independent of coverage. NH 3 adsorbs molecularly also on the defect-free surface whereas at the defective surface both molecular and dissociative adsorption is found. After dissociation the anions NH 2 - and NH −, accompanied by surface bound OH − and H −, are formed.
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.
