Adsorption and coadsorption of CO and H on ruthenium surfaces

I.M. Ciobica, A.W. Kleyn, R.A. Santen, van

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The interaction of CO with the Ru(0001) surface at several coverages (11.1, 25.0, and 33.3%) was studied, as well as the interaction of CO with a stepped Ru(0001) surface. The preference for the adsorption site (atop vs. hcp) was analyzed with d. of states diagrams. Hydrogen layers can be densely packed; 1 ML could, in fact, correspond to >100% coverage, where 100% coverage would correspond to 1 adatom for each metal atom on the surface. Calcns. were made for 1 ML of adsorbed hydrogen ?300% coverage for 2 * 2 supercells. The H coadsorption with CO (2 * 2 (CO + nH), n = 1, 3, 4) is discussed for different adsorption sites. The lateral interaction H-CO is repulsive. Hads and COads prefer to form islands rather than mixed structures. CO is little influenced by coadsorption, except when 1 ML of at. hydrogen is preadsorbed. H is strongly affected by coadsorption. The H adsorption sites become highly asym. if H and CO share 1 metal atom.
Original languageEnglish
Pages (from-to)164-172
Number of pages9
JournalJournal of Physical Chemistry B
Issue number1
Publication statusPublished - 2003


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