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Density Functional Theory calculations are used to investigate the role ofsubstrate-induced cooperative effects on the adsorption of water on a partiallyoxidized transition metal surface, O(2x2)/Ru(0001). Focussing particularly onthe dimer configuration, we analyze the different contributions to its bindingenergy. A significant reinforcement of the intermolecular hydrogen-bond(H-bond), also supported by the observed frequency shifts of the vibrationmodes, is attributed to the polarization of the donor molecule when bonded tothe Ru atoms in the substrate. This result is further confirmed by ourcalculations for a water dimer interacting with a small Ru cluster, whichclearly show that the observed effect does not depend critically on finestructural details and/or the presence of co-adsorbates. Interestingly, thecooperative reinforcement of the H-bond is suppressed when the acceptormolecule, instead of the donor, is bonded to the surface. This simpleobservation can be used to rationalize the relative stability of differentcondensed structures of water on metallic substrates.

Substrate-Induced Cooperative Effects in Water Adsorption from Density Functional Calculations