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A density-functional theory study of the interaction of N2O with Rh(110)

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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
Type: article
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)

Submitter: 松島 龍夫

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