Abstract
The chemisorption of NH 3 on the ZnO(101̄0) and Cu 2O(111) non-polar surfaces is theoretically investigated to look into the different Lewis acidity of exposed, unsaturated Zn(II) and Cu(I) ions. Both molecular and dissociative processes have been taken into account for NH 3 on ZnO(101̄0), whereas only the molecular chemisorption of NH 3 on Cu 2O(111) has been considered. Calculations include the evaluation of surface relaxation before/after chemisorption, optimized adsorbate geometries, chemisorption energies and adsorbate vibrational frequencies. Theoretical data indicate that the chemisorption of NH 3 on the defect free ZnO(101̄0) surface occurs only molecularly and that the adsorbate is more tightly bound to Cu(I) than to Zn(II) sites. The agreement with available experimental data is satisfactory.
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.
