1. 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