Hg Binding on Pd Binary Alloys and Overlays

Abstract

The vast majority of the mercury released from coal combustion is elemental mercury. Noble metals such as Pd, Au, Ag, and Cu have been proposed to capture elemental mercury. Density functional theory calculations are carried out to investigate mercury interactions with Pd binary alloys and overlays in addition to pure Pd, Au, Ag, and Cu surfaces using a projected augmented wave method with the Perdew-Wang generalized gradient approximation. It has been determined that Pd has the highest mercury binding energy in comparison to other noble metals. In addition, Pd is found to be the primary surface atom responsible for improving the interaction of mercury with the surface atoms in both Pd binary alloys and overlays. Deposition of Pd overlays on Au and Ag enhance the reactivity of the surface by shifting the d-states of surface atoms up in energy. Strong mercury binding causes a significant overlap between the s-and p-states of Pd and the d-state of mercury.

A Magnetically Recoverable Fe3O4–NH2–Pd Sorbent for Capture of Mercury from Coal Derived Fuel Gas

“…Sasmaz et al . studied the adsorption of Hg on Pd binary alloys and overlays using PW91 functionally 25 . They found that Pd has the highest mercury binding energy in comparison to other noble metals.…”

First principle study of the interaction of elemental Hg with small neutral, anionic and cationic Pd n (n = 1‒6) clusters

“…In terms of theoretical calculations, many researchers 17,21,22 investigated adsorption of elemental Hg on noble metal clusters theoretically. However, to the best of our knowledge, all studies of elemental Hg adsorption are on larger clusters or the 111 and 001 surfaces of noble metals.…”

New insights into synergistic effects and active species toward Hg0 emission control by Fe(VI) absorbent

“…Hg 0 removal with Fe(VI) is a heterogeneous reaction process, in which temperature plays an important role in both Hg 0 diffusion and Hg binding on the metals [30]. Fig.…”