1. Energy & Environmental Research Center, 15 North 23rd Street, Stop 9018, Grand Forks, North Dakota 58202-9018, USA;2. Department of Chemistry, University of North Dakota, 151 Cornell Street, Stop 9024, Grand Forks, ND 58202-9024, USA
Abstract:
Recent advances in the mechanistic understanding of mercury oxidation on a carbon surface in flue gas are reviewed in this paper. Theoretical calculations were performed to determine whether the energetics are feasible for a proposed detailed model for oxidative addition of elemental mercury on a carbon edge structure. The results of the calculation show that mercury complexation with a carbenium ion formed at a zigzag edge carbon has a small positive ΔG, but attack of chloride on the complex will proceed with negative ΔG. The energetics rule out a direct covalent bond formation between mercury and the carbenium ion. Alternative concerted reaction models and double-charged models for the mechanism are also feasible but have not yet been computed.