Abstract
Traditional thermal power generation releases mercury, which will cause important environmental issues. As one of the main components of fly ash produced by coal-fired power generation, MgO can adsorb mercury in HCl atmosphere. Aiming to investigate the interaction mechanism of MgO with mercury in coal-fired flue gas in HCl atmosphere, density functional theory method is used to study the adsorption of mercury species on the fly ash component. The MgO(001) surface is built to study the stable adsorption configurations of Hg0, HCl, HgCl and HgCl2 on all possible adsorption sites. Results show that Hg0, HgCl and HgCl2 are all chemisorbed on MgO(001) surface weakly, while HCl is dissociatively adsorbed. HgCl cannot exist stably on the surface, so it has no obvious effect on the adsorption and oxidation of Hg0.
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