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• W4308347209 abstract "• Cu and V atoms transfer electrons through the bridge O in Cu-O-V structure. • The O − bonded with Cu provides the optimal Hg 0 adsorption and oxidation sites. • Cu doping slightly improves the adsorption and activation of Hg 0 at V-O sites. • The energy barrier of Hg 0 oxidation decreases dramatically regardless of the presence or absence of oxygen vacancies. The synergistic effect of Cu and V species on the improved Hg 0 removal performance of Cu-SCR catalyst was analyzed in depth by experiments and theoretical calculations based on density functional theory (DFT). Possible CuVO x /TiO 2 (0 0 1) surface models were constructed for Hg adsorption and oxidation calculations in the presence of O 2 . According to the results of partial density of states (PDOS) and charge populations, Cu transfers electrons to V through bridge O, and the strong hybridization of Cu 3 d and O 2 p orbitals facilitate the generation of O − . Although copper doping slightly promotes the Hg adsorption and oxidation ability of VO x species, the O − bonded with Cu provides the optimal adsorption sites and active centers. Strongly hybridized with CuO, Hg easily transfers charge to O − and generate HgO to desorb from the surface, and the oxygen vacancy thus formed can be supplemented by gaseous O 2 . Characterizations including Raman, fourier transform infrared spectroscopy (FTIR), H 2 temperature program reduction (H 2 -TPR) and X-ray photoelectron spectroscopy (XPS) verifies the formation of Cu-O-V structure and the higher involvement of CuO x in Hg 0 oxidation, and Hg 0 temperature program desorption (Hg 0 -TPD) were conducted to verify the reaction mechanism. This study reveals the good potential of copper species in Hg 0 removal, and provides a reference for designing new materials for mercury control." @default.
• W4308347209 created "2022-11-11" @default.
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• W4308347209 date "2023-02-01" @default.
• W4308347209 modified "2023-10-01" @default.
• W4308347209 title "Synergistic effect of copper and vanadium species on Hg0 removal of Cu-SCR catalyst: A DFT and experimental study" @default.
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• W4308347209 doi "https://doi.org/10.1016/j.fuel.2022.126527" @default.
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