2024-03-28T13:27:05Zhttps://eprints.lib.hokudai.ac.jp/dspace-oai/requestoai:eprints.lib.hokudai.ac.jp:2115/57862022-11-17T02:08:08Zhdl_2115_20059hdl_2115_151A density-functional theory study of the interaction of N2O with Rh(110)Kokalj, Anton1000030002116Matsushima, Tatsuo松島, 龍夫open accessCopyright © 2005 American Institute of Physics431.35The adsorption of nitrous oxide, N2O, on a Rh(110) surface has been characterized by using density-functional theory. N2O was found to bind to the surface in two alternative forms. The first, less stable form is tilted with the terminal N atom attached to the surface, while the second, more stable form lies horizontally on the surface. Adsorption on the on-top site is more stable than that on the bridge site. The tilted form remains linear on adsorption, while the horizontal form is bent, with the terminal-nitrogen and oxygen atoms pointing towards the surface. At lower adsorbate coverage, θ<1/4 ML (ML—monolayer), the adsorption of a few horizontal N2O configurations is dissociative, i.e., N2→ON2(a)+O(a). The N2O-surface interaction is discussed in terms of the electronic structure analysis.American Institute of Physics2005-01-15engjournal articleVoRhttp://hdl.handle.net/2115/5786http://www.aip.org/https://doi.org/10.1063/1.18296520021-9606The Journal of Chemical Physics122034708https://eprints.lib.hokudai.ac.jp/dspace/bitstream/2115/5786/1/JCP122t.pdfapplication/pdf1.65 MB2005-01-15