Abstract
Magnetic sorbents for elemental mercury capture from flue gas have received considerable attention due to their high efficiency as well as magnetic and regenerable properties. Magnetite (Fe3O4) is one of the main ingredients of magnetic sorbents. First-principles calculations were conducted to provide an atomic-level mechanism of HCl-mediated Hg0 reaction over magnetite. The Fetet1 termination of Fe3O4(111) is the thermodynamically favored surface of Hg0 adsorption. Hg0 prefers to chemically adsorb on the iron active sites; the energy released from Hg0 adsorption is 135.35 kJ/mol. The strong interaction of Hg0 with active sites is mainly attributed to the atomic-orbital resonance of a Hg atom with a Fe atom. HCl adsorption over magnetite is a spontaneous dissociation reaction to generate activated chlorine species for HgCl2 formation. HgCl serves as a key intermediate in Hg0 transformation. Both HgCl and HgCl2 undergo a strongly exothermic adsorption process. The nondissociative adsorption of HgCl2 over m...
Sign-in/Register to access full text options 
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
