Abstract
The demercuration of modifying vanadium-titanium-based selective catalytic reduction catalyst to oxidize volatile Hg0 in flue gas has attracted attention in recent years. Among various modifiers, the MoO3 and Sb2O5 have been proved can improve catalytic activity and show adaptability to SO2-containing atmospheres. Therefore, by doping V/Ti (001), the VSb/Ti (001) and VSb/Ti (001) models were constructed in this research to explore the modification mechanism of Sb/Mo species in DFT study. The electronic structure analysis indicates that Mo accelerates the dispersion while Sb enhances the surface electronic localization, which explains the differences in capture performance of each catalyst for HCl, Hg0 and corresponding products in adsorption analysis. Based on electron and adsorption characteristics, the SO2 adaptability of VMo/Ti and VSb/Ti catalysts was also briefly demonstrated in mechanism level. In addition, the oxidation mechanism research showed that both Mo and Sb species have weakened the energy barrier of re-oxidation stage, which means that both of them can improve the Hg0 removal activity of catalysts to varying degrees.
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