Abstract
The dissociation of O2 on Cu2O(111) is an important process which is closely related to the propylene epoxidation over Cu2O(111), and the adding of transition metal ruthenium can greatly promote O2 dissociation, but the nature of the effect is still unclear. The adsorption and dissociation of O2 on pure and ruthenium modified Cu2O(111) surface were studied by DFT+U method. The results show that: (1) the adsorption of O2 on Cu2O(111) surface with ruthenium additives is greatly enhanced, (2) the activation energy of O2 dissociation on Cu2O(111) surface without ruthenium additives is much higher than that with ruthenium additives, which means that the addition of ruthenium atoms can promote the dissociation of oxygen, (3) and it is found that oxygen molecule can decompose spontaneously if there are more than one ruthenium atom on the Cu2O(111) surface.
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