Modification of vanadium-based selective catalytic reduction (SCR) catalysts by transition metal allows for the design of wide temperature range catalysts for mercury removal. In this paper, by doping V 2 O 5 supported on the TiO 2 (001) surface with Cr, Fe, Co, and Nb, the effect of doping on Hg 0 oxidation is investigated based on DFT calculation. By analyzing electronic properties of doped models, as well as HCl and Hg 0 adsorption, it is concluded that the introduction of Cr, Fe, Co, and Nb did not significantly affect the oxidizability of VO x species toward Hg 0 . However, the introduction of Fe promotes the formation of oxygen ions with strong oxidizability as new active sites for Hg 0 oxidation. Additionally, the reaction energies and energy barriers for Hg 0 oxidization show that the undoped vanadium-based catalyst and Fe-doped vanadium-based catalyst are favorable at high temperature and low temperature, respectively.
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Gao et al. (2017) studied this question.
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