Quantum modeling of Hg adsorption on carbon surfaces in the presence of HCl, NO2 or SO2

FUEL 36

Huiying Zhu1, Joseph RV. Flora1, Radisav Vidic, vidic@engr.pitt.edu2, and Eric Borguet, eborguet@temple.edu3. (1) Department of Civil and Environmental Engineering, University of South Carolina, 300 Main Street, Columbia, SC 29208, (2) Department of Civil and Environmental Engineering, University of Pittsburgh, Pittsburgh, PA 15261, (3) Department of Chemistry, Temple University, 201 Beury Hall, 1901 North 13th Street, Philadelphia, PA 19122
Elemental Hg removal and oxidation on carbon black surface were observed with NO2 and HCl gas feed in packed bed experiments. Quantum modeling of Hg reactions on carbon surfaces is carried out to study effects of various gaseous constituents. Geometry optimizations of gas phase components that adsorb on the carbon surface were carried out and binding energies are calculated and compared. DFT Calculations were performed at the B3LYP/6-31G(d) level, with SBKJC ECP applied to Hg. Geometry optimization was run at different multiplicities to determine the minimum energy of the model systems, followed by frequency calculations to verify that the energy was at a minimum. Quantum modeling results show that H or Cl atom attachment, O atom attachment and SO2 attachment on carbon do not significantly enhance elemental Hg adsorption on the carbon surface. NO2 attachment improves elemental Hg adsorption on the zigzag carbon edge.
 

Mercury and Other Trace Elements in Fuel: Emissions and Control
1:25 PM-5:00 PM, Sunday, April 6, 2008 Morial Convention Center -- Rm. 240/241, Oral

Sci-Mix
8:00 PM-10:00 PM, Monday, April 7, 2008 Morial Convention Center -- Hall A, Sci-Mix

Division of Fuel Chemistry

The 235th ACS National Meeting, New Orleans, LA, April 6-10, 2008