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- W4307289623 abstract "Mercury (Hg) emissions from coal-fired power plants are extremely toxic and have caused widespread concern. Unburned carbon is considered as a promising adsorbent for the removal of elemental mercury (Hg0). However, the relationship between adsorption energy and adsorbent structure is still ambiguous. Here, we innovatively constructed a novel three-dimensional (3D) unburned carbon model to enrich the theoretical model in density functional theory calculation. Through comparing the adsorption energy, we found that the adsorption energy of Hg0 in 3D unburned carbon model is closer to experimental value than that of two-dimensional (2D) model, so we believe this novel 3D model with double defects should be a practical theoretical model of unburned carbon for exploring the relative reaction mechanism of unburned carbon. Based on 28 structures from the 3D model and 2D model, we performed various electronic structure analyses to obtain an intuitive understanding of adsorption mechanism of Hg0 at the atomic scale. Surprisingly, we found an obvious linear relationship between adsorption energy and minimum electrostatic potential (ESP) with a square correlation coefficient of 0.99, which delivers unprecedented details about the adsorption mechanism of Hg0 over unburned carbon. The expression of linear fitting is y = 1.19 x. We hope this linear relationship can facilitate the design of effective adsorbents for Hg0 and deepen fundamental understanding of removal mechanism of other flue gases by carbon-based adsorbents." @default.
- W4307289623 created "2022-10-31" @default.
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- W4307289623 date "2023-02-01" @default.
- W4307289623 modified "2023-10-06" @default.
- W4307289623 title "Understanding adsorption mechanisms of mercury over unburned carbon" @default.
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- W4307289623 doi "https://doi.org/10.1016/j.fuel.2022.126399" @default.
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