Density functional theory calculations are performed to provide a molecular-level understanding of the mechanism of mercury adsorption on sulfuric acid-impregnated carbonaceous surface. The carbonaceous surface is modeled by a nine-fused benzene ring in which its edge carbon atoms on the upper...

Recent research has shown that fly ash may catalyze the oxidation of elemental mercury and facilitate its removal. However, the nature of mercury-fly ash interaction is still unknown, and the mechanism of mercury retention in fly ash needs to be investigated more thoroughly. In this work, a fly...

The electronic and optical properties of Mn-doped 3C-SiC films are investigated by the first-principles calculation. The structure of Mn-doped 3C-SiC is modeled by substituting Mn atom for C or Si atom in 3C-SiC lattice. The results suggest that Mn-C and Mn-Si bonds can exist in the Mn-doped...