Abstract
With the increasing demand for Hg0 removal, the heterogeneous catalytic oxidation using modified V/Ti catalysts has attracted more attention, among which the VRu/Ti doped with RuO2 has higher activity and Cl2 yield than V/Ti. In this work, the surface performance, adsorption properties and Hg0 oxidation pathways of V/Ti and VRu/Ti catalysts were studied in DFT method and explain in mechanism level. The doping of Ru species in low oxidized state causes the oxygen vacancies and the further electronic structure change, which strengthens the nucleophilicity while weakening the electrophilicity. Therefore, the dissociation of HCl on VRu/Ti changed more active. In addition, the mixed reaction pathway on VRu/Ti shows a lower energy barrier than that on V/Ti catalyst, indicating that Ru species improves the oxidation activity through the special Semi-Deacon reaction, which is rarely reported in other research. The conclusions of this paper provide important support for the future modification research.
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