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The present density functional theory study addresses the question whetherthe presence of H2O influences the catalytic activity of small gold clusters,Au1-4/MgO(100), towards the oxidation of carbon monoxide. To this end, westudied the (co-)adsorption of H2O and CO/O2 on these gold clusters. The groundstate structures in the presence of all three molecular species, that we found,are Au1O2/MgO and Au2-4CO/MgO with H2O adsorbed on the surface in the proximityof the clusters-molecule complex. In this configuration the catalytic activityof Au1-4/MgO is indifferent to the presence of H2O. We also found that astable, highly activated hydroperoxyl-hydroxyl complex, O2H\dot\dot OH, can beformed on Au1,3/MgO. For the catalytic active system Au8/MgO, it has beenpredicted that this complex opens an alternative catalytic reaction pathwaytowards CO oxidation. Our results suggest that this water mediated catalyticcycle is unlikely to occur on Au1,3/MgO. In the case of Au1/MgO the cycle isinterrupted by the dissociation of the remaining (OH)2 complex after formingthe first CO2 molecule. On Au3 /MgO the O2 H\dot\dot OH complex is likely todecompose upon the impact of a CO molecule, since three of its bonddissociation energies are comparable to the reaction barrier of the CO to CO2oxidation.

Does H2O improve the catalytic activity of Au1-4/MgO towards CO oxidation?