Heterogeneous Reactivity of Trace Elements in Combustion Flue Gas Jennifer Wilcox, Department of Energy Resources Engineering, Stanford University, Stanford, CA 94305 Adsorption Sites Stronger Hg binding is obtained on hcp sites of Pd3Ag(111) and Pd3Au(111) surfaces comparing the those of Pd(111), M(111) surfaces. Higher Hg binding energies are obtained when Au, Ag and Cu are in subsurface layers Binding energy of Hg increases on one and two Pd overlayers Lattice spacing of Pd enlarges making Pd atoms more reactive when it is deposited on Au or Ag Alloys and monolayers of Pd can be used for high temperature Hg capture (gasification and combustion applications) PdM3 Pd3M fcc mhcp hcp mfcc hcp mhcp mfcc fcc Charge Densities after Hg Adsorption Pd LDOS Before/After Hg Adsorption