Adsorption and coadsorption of CO and H on ruthenium surfaces

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

doi:10.1021/jp0201478

Adsorption and coadsorption of CO and H on ruthenium surfaces

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

Inorganic Materials & Catalysis

Research output: Contribution to journal › Article › Academic › peer-review

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Abstract

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 language	English
Pages (from-to)	164-172
Number of pages	9
Journal	Journal of Physical Chemistry B
Volume	107
Issue number	1
DOIs	https://doi.org/10.1021/jp0201478
Publication status	Published - 2003

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title = "Adsorption and coadsorption of CO and H on ruthenium surfaces",

abstract = "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.",

author = "I.M. Ciobica and A.W. Kleyn and {Santen, van}, R.A.",

year = "2003",

doi = "10.1021/jp0201478",

language = "English",

volume = "107",

pages = "164--172",

journal = "Journal of Physical Chemistry B",

issn = "1520-6106",

publisher = "American Chemical Society",

number = "1",

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TY - JOUR

T1 - Adsorption and coadsorption of CO and H on ruthenium surfaces

AU - Ciobica, I.M.

AU - Kleyn, A.W.

AU - Santen, van, R.A.

PY - 2003

Y1 - 2003

N2 - 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.

AB - 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.

U2 - 10.1021/jp0201478

DO - 10.1021/jp0201478

M3 - Article

SN - 1520-6106

VL - 107

SP - 164

EP - 172

JO - Journal of Physical Chemistry B

JF - Journal of Physical Chemistry B

IS - 1

ER -

Adsorption and coadsorption of CO and H on ruthenium surfaces

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