▎ 摘　　要

Mercury (Hg) pollution caused by coal-fired power plants has raised global concerns, and it is imperative for developing a new low cost technology to control Hg emissions. Single atom iron catalyst with graphene-based substrates (Fe/GS) which has high catalytic activity and high selectivity is a promising material for removal of mercury pollution. The adsorption characteristics of mercury species on single atom iron catalysts with different graphene-based substrates were investigated systematically using first-principles calculation. It is found that the support effects of graphene-based substrates have a significant influence on adsorption characteristic of mercury species, and the support effects can be well understood through electronic structure analysis. Fermi softness is a good descriptor for adsorption activity of Fe/GS which can be an indicator for design and optimization of new materials. Fe/GS may be a new material for removal of Hg degrees pollutant, and the temperature has an inhibitory effect on mercury species adsorption. Furthermore, the findings can provide a novel perspective for adsorption and oxidation of Hg and lay a foundation for the further study of graphene-based support effects in single atom catalysts.