Abstract
The adsorption of H, NH 3, H 2O, and NO on the (0 0 1) surface of vanadium pentoxide is studied with the semi-empirical SCF MO method MSINDO. The (0 0 1) surface is modeled with H and OH saturated clusters (V 2O 5) n (H 2O) m ( n=24–54, m=20–40). Different adsorption sites are considered, and the effect of cluster size and surface relaxation on the calculated adsorption energies and geometries is investigated. A slight dependence on the cluster size is found for the adsorption energy, while there is a pronounced effect of surface relaxation. This is in qualitative agreement with previous theoretical studies of the V 2O 5(0 0 1) surface. The absolute values of the adsorption energies for most sites are comparable to the results of previous density functional theory calculations, indicating that MSINDO is a reliable tool for studies of surface properties of vanadium pentoxide.
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.
