The influences of selenium species on mercury removal over pyrite surface: A density functional theory study

Elemental mercury (Hg0) and selenium species (Se0 SeO2) are two typical unsolved pollutants in coal combustion flue gas due to their high volatility. The interactions between Hg0 play an important role the pollution control. Thus, co-adsorption of on pyrite surface was calculated based density functional theory (DFT), adsorption systematically investigated. Although there is a weak attraction Se0, extremely affinity from (FeS2) Se0 results powerful occupation for Fe sites. Eventually, competitive inhibits removal performance pyrite. On other hand, effect SeO2 determined by its concentration. Since low concentration gas, dissociation can produce right amount coordination-absent active sites, which beneficial elimination. Therefore, this study great significance development regulation pyrite-based sorbents.