CO Dissociation on the Ru(1121) Surface

S.G. Shetty; A.P.J. Jansen; R.A. Santen, van

doi:10.1021/jp801754n

CO Dissociation on the Ru(1121) Surface

S.G. Shetty, A.P.J. Jansen, R.A. Santen, van

Inorganic Materials & Catalysis

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Abstract

This computational study gives an insight into the reactivity of the active sites on the most open Ru(112¯1) surface toward CO adsorption and dissociation. The adsorption sites for the CO molecule on different active sites have been characterized by frequency analysis and are in good agreement with the experimental results obtained from high-resolution electron energy loss spectroscopy (HREELS). Two dissociation paths have been explored where the CO molecule is adsorbed in a preactivated state. The results show that the CO has a barrier of 65 kJ/mol with respect to the adsorbed state. It dissociates at the 4-fold hollow site as predicted by an experimental study. The barrier found for the CO dissociation on Ru(112¯1) surface is significantly lower than that on Ru(101¯5) steps studied earlier.

Original language	English
Pages (from-to)	14027-14033
Journal	Journal of Physical Chemistry C
Volume	112
Issue number	36
DOIs	https://doi.org/10.1021/jp801754n
Publication status	Published - 2008

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title = "CO Dissociation on the Ru(1121) Surface",

abstract = "This computational study gives an insight into the reactivity of the active sites on the most open Ru(112¯1) surface toward CO adsorption and dissociation. The adsorption sites for the CO molecule on different active sites have been characterized by frequency analysis and are in good agreement with the experimental results obtained from high-resolution electron energy loss spectroscopy (HREELS). Two dissociation paths have been explored where the CO molecule is adsorbed in a preactivated state. The results show that the CO has a barrier of 65 kJ/mol with respect to the adsorbed state. It dissociates at the 4-fold hollow site as predicted by an experimental study. The barrier found for the CO dissociation on Ru(112¯1) surface is significantly lower than that on Ru(101¯5) steps studied earlier.",

author = "S.G. Shetty and A.P.J. Jansen and {Santen, van}, R.A.",

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T1 - CO Dissociation on the Ru(1121) Surface

AU - Shetty, S.G.

AU - Jansen, A.P.J.

AU - Santen, van, R.A.

PY - 2008

Y1 - 2008

N2 - This computational study gives an insight into the reactivity of the active sites on the most open Ru(112¯1) surface toward CO adsorption and dissociation. The adsorption sites for the CO molecule on different active sites have been characterized by frequency analysis and are in good agreement with the experimental results obtained from high-resolution electron energy loss spectroscopy (HREELS). Two dissociation paths have been explored where the CO molecule is adsorbed in a preactivated state. The results show that the CO has a barrier of 65 kJ/mol with respect to the adsorbed state. It dissociates at the 4-fold hollow site as predicted by an experimental study. The barrier found for the CO dissociation on Ru(112¯1) surface is significantly lower than that on Ru(101¯5) steps studied earlier.

AB - This computational study gives an insight into the reactivity of the active sites on the most open Ru(112¯1) surface toward CO adsorption and dissociation. The adsorption sites for the CO molecule on different active sites have been characterized by frequency analysis and are in good agreement with the experimental results obtained from high-resolution electron energy loss spectroscopy (HREELS). Two dissociation paths have been explored where the CO molecule is adsorbed in a preactivated state. The results show that the CO has a barrier of 65 kJ/mol with respect to the adsorbed state. It dissociates at the 4-fold hollow site as predicted by an experimental study. The barrier found for the CO dissociation on Ru(112¯1) surface is significantly lower than that on Ru(101¯5) steps studied earlier.

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DO - 10.1021/jp801754n

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JO - Journal of Physical Chemistry C

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SN - 1932-7455

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