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A density-functional theory study of the interaction of N2O with Rh(110)
Title: | A density-functional theory study of the interaction of N2O with Rh(110) |
Authors: | Kokalj, Anton Browse this author | Matsushima, Tatsuo2 Browse this author →KAKEN DB |
Authors(alt): | 松島, 龍夫2 |
Issue Date: | 15-Jan-2005 |
Publisher: | American Institute of Physics |
Journal Title: | The Journal of Chemical Physics |
Volume: | 122 |
Start Page: | 034708 |
Publisher DOI: | 10.1063/1.1829652 |
Abstract: | The 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. |
Rights: | Copyright © 2005 American Institute of Physics |
Relation: | http://www.aip.org/ |
Type: | article |
URI: | http://hdl.handle.net/2115/5786 |
Appears in Collections: | 触媒科学研究所 (Institute for Catalysis) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)
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Submitter: 松島 龍夫
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