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

Kokalj, Anton; Matsushima, Tatsuo

The Journal of Chemical Physics, 2005, 122, 034708

Permalink : https://hdl.handle.net/2115/5786

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アクセス権	open access
URI	https://hdl.handle.net/2115/5786
タイトル	A density-functional theory study of the interaction of N2O with Rh(110)
著者	著者名 Kokalj, Anton
著者	e-Rad_Researcher 30002116 著者名 Matsushima, Tatsuo 松島, 龍夫
言語	英語
発行日	2005-01-15
出版者	American Institute of Physics
収録物名	The Journal of Chemical Physics
巻(号)	122
ページ	034708
抄録	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.
資源タイプ	学術雑誌論文
出版タイプ	Version of Record
権利情報	Copyright © 2005 American Institute of Physics
PISSN	0021-9606
関連情報	URI http://www.aip.org/
関連情報 (isIdenticalTo)	出版社版DOI https://doi.org/10.1063/1.1829652