Hg0 oxidation and SO3, Pb0, PbO, PbCl2 and As2O3 adsorption by graphene-based bimetallic catalyst ((Fe,Co)@N-GN): A DFT study

• DOI: 10.1016/j.apsusc.2019.143686
• Publication Date: 2019-08-14T19:45:53Z
• Authors: Xiaoshuo Liu; Zhengyang Gao; Cheng Wang; Mingliang Zhao; Xunlei Ding; Weijie Yang; Zhao Ding
• Keywords: 13. Climate action; 01 natural sciences; 7. Clean energy; 0104 chemical sciences

Abstract As important parts of simultaneous removal of multiple pollutants in flue gas, catalytic oxidation of Hg0 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 Hg0 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 Hg0 oxidation, but also provide an important guideline for simultaneous removal of multiple pollutants released from coal-fired power plants.