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The formation of highly reactive oxygen species (ROS) on metal oxide surfaceshave attracted considerable interest due to their diverse applications. In thiswork, we have performed densi-ty-functional theory calculations to investigatethe co-adsorption of oxygen and water on ul-trathin MgO(100) films deposited onMo(100) substrate. We reveal that the molecular oxygen can be stepwisedecomposed completely with the assistance of water. Consequently, a series ofhighly ROS including superoxide, hydroperoxide, hydroxyl and single oxygenadatom are formed on Mo(100) supported MgO(100) thinfilms. The reactionbarriers accompanied by the generation of ROS are reported, and the influenceof the thickness of MgO(100) films is also discussed. The most promising routesto produce these fascinating species provide valuable information to understandthe importance of synergistic effect, namely the substrate, the co-adorbedspecies, and the film thickness, in multiphase catalyst design.

Generation of highly reactive oxygen species by co-adsorption of oxygen and water on metal-supported MgO(100) thinfilms