▎ 摘　　要

As important parts of simultaneous removal of multiple pollutants in flue gas, catalytic oxidation of Hg-0 and adsorption removal of SO3, Pb species and As2O3 on the surface of (Fe,Co)@N-GN catalyst were systematically investigated in this work, using density functional theory. As a result, we found (Fe,Co)@N-GN not only showed great performance on Hg-0 oxidation, but also exhibited outstanding removal capacity for SO3, Pb species and As2O3 molecules. Besides, PDOS and EDD analysis were carried out and the result indicated that electron transfer and orbit hybridization played key roles in gas adsorption. In addition, thermodynamics analysis further evidenced (Fe,Co)@N-GN was a qualified sorbent under 550 K, and competitive analysis suggested that the adsorption order of pollution gas was determined by adsorption energy, rather than the volume fraction of corresponding gases in flue gas. We hoped this work can not only lay a foundation for theoretical investigation of Hg-0 oxidation, but also provide an important guideline for simultaneous removal of multiple pollutants released from coal-fired power plants.