TY - JOUR
T1 - Decisive role of the energetics of dissociation products in the adsorption of water on O/Ru(0001)
AU - Cabrera-Sanfelix, Pepa
AU - Arnau, Andrés
AU - Mugarza, Aitor
AU - Shimizu, Tomoko K.
AU - Salmeron, Miquel
AU - Sánchez-Portal, Daniel
PY - 2008/10/30
Y1 - 2008/10/30
N2 - Using density-functional theory we found that, depending on coverage, coadsorbed oxygen can act both as a promoter and as an inhibitor of the dissociation of water on Ru(0001), the transition between these two behaviors occurring at ∼0.2 ML. The key factor that determines this transition is the adsorption energy of the reaction products, OH in particular. The chemistry of this coadsorbed system is dictated by the effective coordination of the Ru atoms that participate in the bonding of the different species. In particular, we observed that a low coverage of oxygen increases the adsorption energy of the OH fraction on the Ru surface. This surprising extra stabilization of the OH with the coadsorption of oxygen can be understood in the context of the metallic bonding and could well correspond to a general trend for the coadsorption of electronegative species on metallic surfaces.
AB - Using density-functional theory we found that, depending on coverage, coadsorbed oxygen can act both as a promoter and as an inhibitor of the dissociation of water on Ru(0001), the transition between these two behaviors occurring at ∼0.2 ML. The key factor that determines this transition is the adsorption energy of the reaction products, OH in particular. The chemistry of this coadsorbed system is dictated by the effective coordination of the Ru atoms that participate in the bonding of the different species. In particular, we observed that a low coverage of oxygen increases the adsorption energy of the OH fraction on the Ru surface. This surprising extra stabilization of the OH with the coadsorption of oxygen can be understood in the context of the metallic bonding and could well correspond to a general trend for the coadsorption of electronegative species on metallic surfaces.
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U2 - 10.1103/PhysRevB.78.155438
DO - 10.1103/PhysRevB.78.155438
M3 - Article
AN - SCOPUS:55849083912
SN - 1098-0121
VL - 78
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
IS - 15
M1 - 155438
ER -